GENERAL INFO

Title: 000259147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3
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: -1162.77730849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6769 -0.5537 0.1247 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5785 -111.3878 -107.9962 -9.2790 1.2760 -4.8045

JOB |

Energies

Energy Value Units
SCF Done: -1162.77729248 Eh
Zero-point correction 0.206717 Eh
Thermal correction to Energy 0.220753 Eh
Thermal correction to Enthalpy 0.221697 Eh
Thermal correction to Gibbs Free Energy 0.164404 Eh
Sum of electronic and zero-point Energies -1162.570575 Eh
Sum of electronic and thermal Energies -1162.556540 Eh
Sum of electronic and thermal Enthalpies -1162.555595 Eh
Sum of electronic and thermal Free Energies -1162.612888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6761 0.5605 -0.1192 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2255 -107.3843 -111.9784 -9.2603 2.5070 4.4977

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