GENERAL INFO

Title: DIPEA_acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480558
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H20N
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: 1 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

JOB |

Energies

Energy Value Units
SCF Done: -371.161231043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -4.1935 -0.0324 4.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1660 -46.0279 -48.1953 2.7102 0.3363 0.0996

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Energies

Energy Value Units
SCF Done: -371.161231043 Eh
Zero-point correction 0.279448 Eh
Thermal correction to Energy 0.290948 Eh
Thermal correction to Enthalpy 0.291892 Eh
Thermal correction to Gibbs Free Energy 0.243751 Eh
Sum of electronic and zero-point Energies -370.881783 Eh
Sum of electronic and thermal Energies -370.870284 Eh
Sum of electronic and thermal Enthalpies -370.869339 Eh
Sum of electronic and thermal Free Energies -370.917480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -4.1935 -0.0324 4.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1660 -46.0279 -48.1953 2.7102 0.3363 0.0996

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Energies

Energy Value Units
SCF Done: -371.564268855 Eh

Energy Value Units
HF -371.5642689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1538 0.3752 -0.5066 0.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5837 -49.8588 -53.1587 -0.0752 0.4447 0.7626

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Energies

Energy Value Units
SCF Done: -371.605714459 Eh

Energy Value Units
HF -371.6057145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 0.3762 -0.5667 0.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0825 -49.5286 -53.0551 -0.0573 0.4019 0.7180

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Energies

Energy Value Units
SCF Done: -371.362928989 Eh

Energy Value Units
HF -371.362929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1541 0.3825 -0.5175 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5609 -49.8267 -53.5551 -0.0609 0.4564 0.7231

JOB |

Energies

Energy Value Units
SCF Done: -371.223580602 Eh

Energy Value Units
HF -371.2235806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1554 0.3690 -0.5004 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6469 -49.9549 -53.2558 -0.0862 0.4409 0.7592

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