GENERAL INFO

Title: 000258141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161235
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: -723.515392301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5380 0.1522 1.3315 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3648 -89.8436 -98.5317 -4.0853 6.0885 0.7157

JOB |

Energies

Energy Value Units
SCF Done: -723.515383953 Eh
Zero-point correction 0.217071 Eh
Thermal correction to Energy 0.231388 Eh
Thermal correction to Enthalpy 0.232332 Eh
Thermal correction to Gibbs Free Energy 0.173266 Eh
Sum of electronic and zero-point Energies -723.298313 Eh
Sum of electronic and thermal Energies -723.283996 Eh
Sum of electronic and thermal Enthalpies -723.283052 Eh
Sum of electronic and thermal Free Energies -723.342118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 -0.2322 1.3222 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1768 -89.7360 -98.6834 -3.8330 -6.0295 -0.2026

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