GENERAL INFO

Title: DIPEA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480557
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19N
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

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Energies

Energy Value Units
SCF Done: -370.679318825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 0.1391 -0.1999 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7767 -59.1075 -58.8885 -1.1636 0.5893 0.2050

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Energies

Energy Value Units
SCF Done: -370.679318825 Eh
Zero-point correction 0.262809 Eh
Thermal correction to Energy 0.274359 Eh
Thermal correction to Enthalpy 0.275303 Eh
Thermal correction to Gibbs Free Energy 0.227039 Eh
Sum of electronic and zero-point Energies -370.416510 Eh
Sum of electronic and thermal Energies -370.404960 Eh
Sum of electronic and thermal Enthalpies -370.404016 Eh
Sum of electronic and thermal Free Energies -370.452279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 0.1391 -0.1999 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7767 -59.1075 -58.8885 -1.1636 0.5893 0.2050

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Energies

Energy Value Units
SCF Done: -371.080904756 Eh

Energy Value Units
HF -371.0809048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 -0.6331 0.9562 1.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5045 -60.2892 -61.9136 -0.2750 0.6094 1.6665

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Energies

Energy Value Units
SCF Done: -371.126086023 Eh

Energy Value Units
HF -371.126086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 -0.6028 0.8205 1.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1230 -60.0276 -61.7292 -0.2576 0.5705 1.6128

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Energies

Energy Value Units
SCF Done: -370.889358727 Eh

Energy Value Units
HF -370.8893587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -0.6015 0.9096 1.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6003 -60.3250 -62.3188 -0.2439 0.6015 1.5971

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Energies

Energy Value Units
SCF Done: -370.743069365 Eh

Energy Value Units
HF -370.7430694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 -0.6317 0.9087 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7017 -60.5134 -62.0209 -0.2937 0.5986 1.6653

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