GENERAL INFO

Title: 000187910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118235
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: -552.827696874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0254 -0.0993 2.1176 3.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3152 -63.5471 -74.8843 -12.8712 -11.4003 -0.2607

JOB |

Energies

Energy Value Units
SCF Done: -552.827713418 Eh
Zero-point correction 0.160915 Eh
Thermal correction to Energy 0.171479 Eh
Thermal correction to Enthalpy 0.172423 Eh
Thermal correction to Gibbs Free Energy 0.123661 Eh
Sum of electronic and zero-point Energies -552.666798 Eh
Sum of electronic and thermal Energies -552.656234 Eh
Sum of electronic and thermal Enthalpies -552.655290 Eh
Sum of electronic and thermal Free Energies -552.704052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0484 1.0409 1.8088 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9422 -65.9037 -70.7676 -16.4817 -2.1247 -5.5944

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