GENERAL INFO

Title: 000021526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 4
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: -796.775474515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -1.5472 -0.1092 1.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9772 -83.3282 -117.1641 0.0060 -0.0293 2.3044

JOB |

Energies

Energy Value Units
SCF Done: -796.775459450 Eh
Zero-point correction 0.239066 Eh
Thermal correction to Energy 0.253941 Eh
Thermal correction to Enthalpy 0.254886 Eh
Thermal correction to Gibbs Free Energy 0.195711 Eh
Sum of electronic and zero-point Energies -796.536393 Eh
Sum of electronic and thermal Energies -796.521518 Eh
Sum of electronic and thermal Enthalpies -796.520574 Eh
Sum of electronic and thermal Free Energies -796.579748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.5507 0.0057 1.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9764 -83.2955 -117.3199 0.0012 0.0347 0.0148

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