GENERAL INFO

Title: 000263814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4
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: -756.139497495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8441 0.0339 2.6753 6.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4334 -109.2669 -117.1818 0.0486 6.4981 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -756.139497164 Eh
Zero-point correction 0.178231 Eh
Thermal correction to Energy 0.194425 Eh
Thermal correction to Enthalpy 0.195369 Eh
Thermal correction to Gibbs Free Energy 0.133683 Eh
Sum of electronic and zero-point Energies -755.961266 Eh
Sum of electronic and thermal Energies -755.945072 Eh
Sum of electronic and thermal Enthalpies -755.944128 Eh
Sum of electronic and thermal Free Energies -756.005815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8590 -0.0031 -2.6428 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6455 -109.2664 -117.2860 0.0133 6.1133 0.0035

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