GENERAL INFO

Title: 000136547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69514
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: -552.858615778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8806 -5.4276 -0.5841 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6572 -67.3404 -72.0750 13.1047 1.6917 -1.3951

JOB |

Energies

Energy Value Units
SCF Done: -552.858616976 Eh
Zero-point correction 0.164239 Eh
Thermal correction to Energy 0.173945 Eh
Thermal correction to Enthalpy 0.174889 Eh
Thermal correction to Gibbs Free Energy 0.128408 Eh
Sum of electronic and zero-point Energies -552.694378 Eh
Sum of electronic and thermal Energies -552.684672 Eh
Sum of electronic and thermal Enthalpies -552.683727 Eh
Sum of electronic and thermal Free Energies -552.730209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7321 -5.4552 0.5290 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8218 -68.3296 -72.0096 -12.6454 1.4969 1.3095

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