GENERAL INFO

Title: 000188995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.849220404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0135 -2.4425 0.4103 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6930 -67.5771 -72.8777 2.6401 -5.8658 4.3043

JOB |

Energies

Energy Value Units
SCF Done: -552.849224469 Eh
Zero-point correction 0.161400 Eh
Thermal correction to Energy 0.172438 Eh
Thermal correction to Enthalpy 0.173382 Eh
Thermal correction to Gibbs Free Energy 0.122638 Eh
Sum of electronic and zero-point Energies -552.687825 Eh
Sum of electronic and thermal Energies -552.676786 Eh
Sum of electronic and thermal Enthalpies -552.675842 Eh
Sum of electronic and thermal Free Energies -552.726587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8662 -2.7010 0.0113 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1238 -69.0407 -71.6198 2.7537 -5.7577 4.6041

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