GENERAL INFO

Title: 000291572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.496777523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3508 3.8324 -0.3850 5.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3379 -96.8656 -89.5268 8.4031 1.8351 -3.4784

JOB |

Energies

Energy Value Units
SCF Done: -761.496809342 Eh
Zero-point correction 0.223433 Eh
Thermal correction to Energy 0.237957 Eh
Thermal correction to Enthalpy 0.238901 Eh
Thermal correction to Gibbs Free Energy 0.179651 Eh
Sum of electronic and zero-point Energies -761.273376 Eh
Sum of electronic and thermal Energies -761.258853 Eh
Sum of electronic and thermal Enthalpies -761.257909 Eh
Sum of electronic and thermal Free Energies -761.317158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5250 -3.6054 -0.7958 5.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6690 -92.3806 -92.2813 -7.1442 -4.3043 -4.1947

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