GENERAL INFO

Title: 000212100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.477007075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8973 1.9113 -0.5621 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0674 -96.6832 -95.7571 -7.2016 -1.3099 2.4089

JOB |

Energies

Energy Value Units
SCF Done: -723.477002231 Eh
Zero-point correction 0.218621 Eh
Thermal correction to Energy 0.232266 Eh
Thermal correction to Enthalpy 0.233210 Eh
Thermal correction to Gibbs Free Energy 0.177042 Eh
Sum of electronic and zero-point Energies -723.258382 Eh
Sum of electronic and thermal Energies -723.244737 Eh
Sum of electronic and thermal Enthalpies -723.243792 Eh
Sum of electronic and thermal Free Energies -723.299960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7788 -2.1409 -0.5433 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8584 -95.1633 -95.8889 -8.0277 0.8326 -2.6199

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