GENERAL INFO

Title: 000075812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -331.223932430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2139 0.4995 0.0702 1.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8421 -53.4227 -51.2006 -2.1473 1.8190 0.7936

JOB |

Energies

Energy Value Units
SCF Done: -331.223934024 Eh
Zero-point correction 0.228840 Eh
Thermal correction to Energy 0.240175 Eh
Thermal correction to Enthalpy 0.241120 Eh
Thermal correction to Gibbs Free Energy 0.192072 Eh
Sum of electronic and zero-point Energies -330.995094 Eh
Sum of electronic and thermal Energies -330.983759 Eh
Sum of electronic and thermal Enthalpies -330.982814 Eh
Sum of electronic and thermal Free Energies -331.031862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2063 -0.5213 0.0318 1.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8632 -53.3317 -51.3363 -2.0836 -1.9561 -0.9912

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