GENERAL INFO

Title: 000288522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184079
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: -723.462118043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4446 -0.8496 -0.0572 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6873 -102.2001 -87.1146 6.0639 0.7173 2.7668

JOB |

Energies

Energy Value Units
SCF Done: -723.462112926 Eh
Zero-point correction 0.217594 Eh
Thermal correction to Energy 0.231249 Eh
Thermal correction to Enthalpy 0.232193 Eh
Thermal correction to Gibbs Free Energy 0.175594 Eh
Sum of electronic and zero-point Energies -723.244519 Eh
Sum of electronic and thermal Energies -723.230864 Eh
Sum of electronic and thermal Enthalpies -723.229920 Eh
Sum of electronic and thermal Free Energies -723.286519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 -0.8448 0.2811 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8026 -103.3814 -86.8100 -4.1379 1.9615 1.4193

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