GENERAL INFO

Title: 000159854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -724.573430735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5322 -104.4892 -92.8340 11.0873 -6.0505 0.1016

JOB |

Energies

Energy Value Units
SCF Done: -724.573487868 Eh
Zero-point correction 0.236326 Eh
Thermal correction to Energy 0.252336 Eh
Thermal correction to Enthalpy 0.253281 Eh
Thermal correction to Gibbs Free Energy 0.193307 Eh
Sum of electronic and zero-point Energies -724.337162 Eh
Sum of electronic and thermal Energies -724.321151 Eh
Sum of electronic and thermal Enthalpies -724.320207 Eh
Sum of electronic and thermal Free Energies -724.380181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5004 -104.6831 -93.6695 -9.9909 5.3447 1.7247

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