GENERAL INFO

Title: 000268230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
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: -648.330992598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 0.2826 0.3100 0.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6019 -77.9473 -88.2014 12.0179 -2.5850 1.1493

JOB |

Energies

Energy Value Units
SCF Done: -648.330992622 Eh
Zero-point correction 0.214564 Eh
Thermal correction to Energy 0.227591 Eh
Thermal correction to Enthalpy 0.228535 Eh
Thermal correction to Gibbs Free Energy 0.174108 Eh
Sum of electronic and zero-point Energies -648.116428 Eh
Sum of electronic and thermal Energies -648.103402 Eh
Sum of electronic and thermal Enthalpies -648.102457 Eh
Sum of electronic and thermal Free Energies -648.156884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -0.2883 0.3085 0.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9890 -77.6433 -88.1423 11.2279 2.2126 -1.1006

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