GENERAL INFO

Title: 000234245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O
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: -1644.44730339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3038 -3.4786 2.1167 4.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1897 -127.1265 -126.7324 -0.6148 5.0060 6.8529

JOB |

Energies

Energy Value Units
SCF Done: -1644.44728851 Eh
Zero-point correction 0.230262 Eh
Thermal correction to Energy 0.247665 Eh
Thermal correction to Enthalpy 0.248609 Eh
Thermal correction to Gibbs Free Energy 0.180361 Eh
Sum of electronic and zero-point Energies -1644.217027 Eh
Sum of electronic and thermal Energies -1644.199623 Eh
Sum of electronic and thermal Enthalpies -1644.198679 Eh
Sum of electronic and thermal Free Energies -1644.266928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 3.8509 -0.0904 4.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4255 -132.6106 -120.6093 -3.3985 -4.1280 -2.2265

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