GENERAL INFO

Title: 000275390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N6
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: -1021.42110287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7043 -1.4935 1.9418 7.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1844 -132.3154 -132.1805 -14.0311 5.2484 -4.1316

JOB |

Energies

Energy Value Units
SCF Done: -1021.42107544 Eh
Zero-point correction 0.287641 Eh
Thermal correction to Energy 0.306291 Eh
Thermal correction to Enthalpy 0.307235 Eh
Thermal correction to Gibbs Free Energy 0.237080 Eh
Sum of electronic and zero-point Energies -1021.133434 Eh
Sum of electronic and thermal Energies -1021.114785 Eh
Sum of electronic and thermal Enthalpies -1021.113841 Eh
Sum of electronic and thermal Free Energies -1021.183996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9111 -0.0758 -1.7825 7.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4530 -124.0114 -135.4957 1.0752 1.9032 2.2707

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