GENERAL INFO

Title: 000269796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174195
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: -757.445229322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 0.1664 0.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2538 -127.1214 -104.7418 0.0036 -0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -757.445229317 Eh
Zero-point correction 0.207338 Eh
Thermal correction to Energy 0.221231 Eh
Thermal correction to Enthalpy 0.222175 Eh
Thermal correction to Gibbs Free Energy 0.166121 Eh
Sum of electronic and zero-point Energies -757.237892 Eh
Sum of electronic and thermal Energies -757.223998 Eh
Sum of electronic and thermal Enthalpies -757.223054 Eh
Sum of electronic and thermal Free Energies -757.279108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0022 0.1664 0.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2539 -127.1214 -104.7396 0.0033 0.0001 -0.0011

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