GENERAL INFO

Title: 000182754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 1 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: -1701.16446424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0621 0.5129 -2.0256 4.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5297 -135.8425 -124.5867 6.0954 11.1606 2.1217

JOB |

Energies

Energy Value Units
SCF Done: -1701.16444151 Eh
Zero-point correction 0.200705 Eh
Thermal correction to Energy 0.217410 Eh
Thermal correction to Enthalpy 0.218354 Eh
Thermal correction to Gibbs Free Energy 0.153581 Eh
Sum of electronic and zero-point Energies -1700.963736 Eh
Sum of electronic and thermal Energies -1700.947032 Eh
Sum of electronic and thermal Enthalpies -1700.946088 Eh
Sum of electronic and thermal Free Energies -1701.010861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2122 1.6345 0.6751 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6072 -128.7297 -129.5203 5.9507 10.7302 7.2926

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