GENERAL INFO

Title: 000192316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114645
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: -723.510475864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0248 -0.5331 1.7083 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9907 -96.3379 -93.2944 -5.7535 3.5200 5.4688

JOB |

Energies

Energy Value Units
SCF Done: -723.510470102 Eh
Zero-point correction 0.219717 Eh
Thermal correction to Energy 0.233063 Eh
Thermal correction to Enthalpy 0.234008 Eh
Thermal correction to Gibbs Free Energy 0.179583 Eh
Sum of electronic and zero-point Energies -723.290753 Eh
Sum of electronic and thermal Energies -723.277407 Eh
Sum of electronic and thermal Enthalpies -723.276463 Eh
Sum of electronic and thermal Free Energies -723.330887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0385 0.4469 1.7087 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9676 -95.7190 -93.9430 -5.3865 -4.0720 -5.4561

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