GENERAL INFO

Title: 000002946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -723.485768773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3087 7.1256 0.2390 10.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7332 -93.5106 -93.7696 20.4111 -0.7790 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -723.485789309 Eh
Zero-point correction 0.219189 Eh
Thermal correction to Energy 0.232445 Eh
Thermal correction to Enthalpy 0.233390 Eh
Thermal correction to Gibbs Free Energy 0.179741 Eh
Sum of electronic and zero-point Energies -723.266601 Eh
Sum of electronic and thermal Energies -723.253344 Eh
Sum of electronic and thermal Enthalpies -723.252400 Eh
Sum of electronic and thermal Free Energies -723.306048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1774 -8.1272 0.2310 10.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5789 -99.7445 -93.7711 19.2747 0.7796 -0.1148

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