GENERAL INFO

Title: 000070481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 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: -362.358730825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7577 -1.5393 0.0013 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6839 -43.6601 -49.6183 -8.7305 0.0034 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -362.358742113 Eh
Zero-point correction 0.118926 Eh
Thermal correction to Energy 0.125947 Eh
Thermal correction to Enthalpy 0.126891 Eh
Thermal correction to Gibbs Free Energy 0.087785 Eh
Sum of electronic and zero-point Energies -362.239816 Eh
Sum of electronic and thermal Energies -362.232795 Eh
Sum of electronic and thermal Enthalpies -362.231851 Eh
Sum of electronic and thermal Free Energies -362.270957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6138 -1.8521 0.0003 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8689 -45.1616 -49.6187 -8.6262 0.0023 0.0017

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