GENERAL INFO

Title: 000016918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12083
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: -723.509274313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.8435 0.0003 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3647 -96.7232 -95.7630 0.0013 8.0989 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -723.509271825 Eh
Zero-point correction 0.218248 Eh
Thermal correction to Energy 0.232609 Eh
Thermal correction to Enthalpy 0.233553 Eh
Thermal correction to Gibbs Free Energy 0.177004 Eh
Sum of electronic and zero-point Energies -723.291024 Eh
Sum of electronic and thermal Energies -723.276663 Eh
Sum of electronic and thermal Enthalpies -723.275719 Eh
Sum of electronic and thermal Free Energies -723.332267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.8435 -0.0006 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5523 -96.0905 -95.5754 -0.0026 8.6173 -0.0005

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