GENERAL INFO

Title: 000245101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.278084573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 0.5366 0.3847 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1652 -77.3973 -92.4260 3.6267 -0.1100 -1.8240

JOB |

Energies

Energy Value Units
SCF Done: -611.278089820 Eh
Zero-point correction 0.217521 Eh
Thermal correction to Energy 0.229806 Eh
Thermal correction to Enthalpy 0.230750 Eh
Thermal correction to Gibbs Free Energy 0.179814 Eh
Sum of electronic and zero-point Energies -611.060569 Eh
Sum of electronic and thermal Energies -611.048284 Eh
Sum of electronic and thermal Enthalpies -611.047340 Eh
Sum of electronic and thermal Free Energies -611.098276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 0.5402 0.3808 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4030 -77.4331 -92.5103 3.7113 0.3072 -1.2898

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