GENERAL INFO

Title: 000298616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -835.982178285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 -0.6868 0.2786 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7393 -101.6400 -117.4799 8.1530 -3.1202 -11.3735

JOB |

Energies

Energy Value Units
SCF Done: -835.982276029 Eh
Zero-point correction 0.265443 Eh
Thermal correction to Energy 0.281992 Eh
Thermal correction to Enthalpy 0.282936 Eh
Thermal correction to Gibbs Free Energy 0.220597 Eh
Sum of electronic and zero-point Energies -835.716833 Eh
Sum of electronic and thermal Energies -835.700284 Eh
Sum of electronic and thermal Enthalpies -835.699340 Eh
Sum of electronic and thermal Free Energies -835.761679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 -0.8469 0.0105 2.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7541 -94.9624 -123.4578 -8.6918 0.0356 0.1050

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