GENERAL INFO

Title: 000295809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4
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: -757.471596596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 4.1393 1.4594 4.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5818 -102.8014 -104.6152 1.4288 11.0279 2.5113

JOB |

Energies

Energy Value Units
SCF Done: -757.471570279 Eh
Zero-point correction 0.207798 Eh
Thermal correction to Energy 0.223169 Eh
Thermal correction to Enthalpy 0.224114 Eh
Thermal correction to Gibbs Free Energy 0.163251 Eh
Sum of electronic and zero-point Energies -757.263772 Eh
Sum of electronic and thermal Energies -757.248401 Eh
Sum of electronic and thermal Enthalpies -757.247457 Eh
Sum of electronic and thermal Free Energies -757.308320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -4.1569 1.4766 4.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0259 -103.5213 -105.0302 2.1927 -11.3468 -1.6501

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