GENERAL INFO

Title: 000298617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187350
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: -648.395251256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 1.8288 0.0030 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0051 -79.0653 -91.3963 -10.4969 -0.0050 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -648.395208581 Eh
Zero-point correction 0.214141 Eh
Thermal correction to Energy 0.226533 Eh
Thermal correction to Enthalpy 0.227477 Eh
Thermal correction to Gibbs Free Energy 0.175422 Eh
Sum of electronic and zero-point Energies -648.181068 Eh
Sum of electronic and thermal Energies -648.168676 Eh
Sum of electronic and thermal Enthalpies -648.167732 Eh
Sum of electronic and thermal Free Energies -648.219787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0323 -2.0911 0.0002 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0796 -80.3813 -91.3965 10.4758 -0.0011 0.0003

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