GENERAL INFO

Title: 000164957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104036
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: -552.830992760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8908 2.4902 0.0008 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5857 -48.0936 -75.3396 1.7868 0.0023 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -552.830991560 Eh
Zero-point correction 0.162342 Eh
Thermal correction to Energy 0.172694 Eh
Thermal correction to Enthalpy 0.173638 Eh
Thermal correction to Gibbs Free Energy 0.126951 Eh
Sum of electronic and zero-point Energies -552.668649 Eh
Sum of electronic and thermal Energies -552.658298 Eh
Sum of electronic and thermal Enthalpies -552.657354 Eh
Sum of electronic and thermal Free Energies -552.704041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8190 -2.5431 0.0008 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1605 -48.4409 -75.3397 2.2066 -0.0020 -0.0009

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