GENERAL INFO

Title: 000020176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -477.694592631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6190 -1.6909 0.0009 5.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6033 -53.4776 -66.7685 -5.6432 -0.0038 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -477.694591414 Eh
Zero-point correction 0.155090 Eh
Thermal correction to Energy 0.165979 Eh
Thermal correction to Enthalpy 0.166924 Eh
Thermal correction to Gibbs Free Energy 0.118938 Eh
Sum of electronic and zero-point Energies -477.539501 Eh
Sum of electronic and thermal Energies -477.528612 Eh
Sum of electronic and thermal Enthalpies -477.527668 Eh
Sum of electronic and thermal Free Energies -477.575654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6284 -1.6596 0.0009 5.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2204 -53.5648 -66.7685 -5.5119 -0.0040 0.0009

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