GENERAL INFO

Title: 000094859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -761.487984164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6480 2.6248 -0.2570 9.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7249 -88.7545 -101.3196 9.1065 -2.3419 2.1737

JOB |

Energies

Energy Value Units
SCF Done: -761.487990097 Eh
Zero-point correction 0.223168 Eh
Thermal correction to Energy 0.237160 Eh
Thermal correction to Enthalpy 0.238104 Eh
Thermal correction to Gibbs Free Energy 0.180946 Eh
Sum of electronic and zero-point Energies -761.264822 Eh
Sum of electronic and thermal Energies -761.250830 Eh
Sum of electronic and thermal Enthalpies -761.249886 Eh
Sum of electronic and thermal Free Energies -761.307045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6079 2.7550 0.2435 9.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2766 -88.8889 -101.3313 -9.4695 -2.2611 -2.0786

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