GENERAL INFO

Title: 000067035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -668.239204657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7256 -3.7682 -2.4762 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6523 -73.2621 -93.5756 -3.4975 -7.8398 -4.1001

JOB |

Energies

Energy Value Units
SCF Done: -668.239174307 Eh
Zero-point correction 0.201558 Eh
Thermal correction to Energy 0.213951 Eh
Thermal correction to Enthalpy 0.214895 Eh
Thermal correction to Gibbs Free Energy 0.162796 Eh
Sum of electronic and zero-point Energies -668.037616 Eh
Sum of electronic and thermal Energies -668.025223 Eh
Sum of electronic and thermal Enthalpies -668.024279 Eh
Sum of electronic and thermal Free Energies -668.076379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5612 4.0275 -2.0786 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2306 -72.8274 -94.1529 -3.5236 5.9566 5.6451

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