GENERAL INFO

Title: 000019443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 4
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: -1333.32030182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9651 -3.5594 -1.1784 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5466 -152.9932 -133.2059 -15.0189 16.0086 1.4156

JOB |

Energies

Energy Value Units
SCF Done: -1333.32027471 Eh
Zero-point correction 0.255749 Eh
Thermal correction to Energy 0.276541 Eh
Thermal correction to Enthalpy 0.277486 Eh
Thermal correction to Gibbs Free Energy 0.201433 Eh
Sum of electronic and zero-point Energies -1333.064526 Eh
Sum of electronic and thermal Energies -1333.043733 Eh
Sum of electronic and thermal Enthalpies -1333.042789 Eh
Sum of electronic and thermal Free Energies -1333.118842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8963 -3.1173 -2.1468 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5451 -149.9564 -133.1780 -21.9477 10.3688 -7.3451

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