GENERAL INFO

Title: 000274354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169951
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: -611.232044194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4572 0.5349 1.4742 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8536 -74.5296 -90.7842 2.0260 0.8648 1.0408

JOB |

Energies

Energy Value Units
SCF Done: -611.232000628 Eh
Zero-point correction 0.217727 Eh
Thermal correction to Energy 0.229598 Eh
Thermal correction to Enthalpy 0.230543 Eh
Thermal correction to Gibbs Free Energy 0.179949 Eh
Sum of electronic and zero-point Energies -611.014274 Eh
Sum of electronic and thermal Energies -611.002402 Eh
Sum of electronic and thermal Enthalpies -611.001458 Eh
Sum of electronic and thermal Free Energies -611.052052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 0.2436 1.5114 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0747 -76.6116 -90.4412 2.7371 1.8167 1.4842

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