GENERAL INFO

Title: 000145409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 N 2 O 2
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: -1295.73657439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 0.7998 -0.5662 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9743 -129.4765 -127.0203 16.6502 -8.4280 5.3066

JOB |

Energies

Energy Value Units
SCF Done: -1295.73658704 Eh
Zero-point correction 0.201356 Eh
Thermal correction to Energy 0.218430 Eh
Thermal correction to Enthalpy 0.219374 Eh
Thermal correction to Gibbs Free Energy 0.153494 Eh
Sum of electronic and zero-point Energies -1295.535231 Eh
Sum of electronic and thermal Energies -1295.518157 Eh
Sum of electronic and thermal Enthalpies -1295.517213 Eh
Sum of electronic and thermal Free Energies -1295.583093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6117 0.9394 0.2703 1.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1566 -132.2708 -124.0204 -18.7491 -2.5236 -3.0846

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