GENERAL INFO

Title: 000214103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128134
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: -761.594277847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2648 0.2889 1.4541 1.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0624 -89.2133 -98.4276 0.1888 4.3480 5.6838

JOB |

Energies

Energy Value Units
SCF Done: -761.594260089 Eh
Zero-point correction 0.224988 Eh
Thermal correction to Energy 0.239518 Eh
Thermal correction to Enthalpy 0.240462 Eh
Thermal correction to Gibbs Free Energy 0.182752 Eh
Sum of electronic and zero-point Energies -761.369272 Eh
Sum of electronic and thermal Energies -761.354742 Eh
Sum of electronic and thermal Enthalpies -761.353798 Eh
Sum of electronic and thermal Free Energies -761.411508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 -0.3820 1.4378 1.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1349 -88.6472 -99.0485 0.4252 -4.0395 -5.3327

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