GENERAL INFO

Title: 000037596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 O 1
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: -1277.20243023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 2.1164 -0.5556 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2594 -123.4269 -118.6360 14.1141 -0.6854 2.3119

JOB |

Energies

Energy Value Units
SCF Done: -1277.20245661 Eh
Zero-point correction 0.239537 Eh
Thermal correction to Energy 0.256097 Eh
Thermal correction to Enthalpy 0.257041 Eh
Thermal correction to Gibbs Free Energy 0.194692 Eh
Sum of electronic and zero-point Energies -1276.962920 Eh
Sum of electronic and thermal Energies -1276.946360 Eh
Sum of electronic and thermal Enthalpies -1276.945416 Eh
Sum of electronic and thermal Free Energies -1277.007765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 2.5213 0.3306 2.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6606 -99.6199 -118.1352 -1.2307 -0.7013 -1.2795

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