GENERAL INFO

Title: 000076160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 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: -1757.59746968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0685 2.2818 -0.3070 3.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8870 -140.1566 -131.1298 0.9818 -2.0433 -2.3134

JOB |

Energies

Energy Value Units
SCF Done: -1757.59750567 Eh
Zero-point correction 0.237939 Eh
Thermal correction to Energy 0.257163 Eh
Thermal correction to Enthalpy 0.258107 Eh
Thermal correction to Gibbs Free Energy 0.187411 Eh
Sum of electronic and zero-point Energies -1757.359567 Eh
Sum of electronic and thermal Energies -1757.340343 Eh
Sum of electronic and thermal Enthalpies -1757.339398 Eh
Sum of electronic and thermal Free Energies -1757.410094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 -2.9162 0.0683 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6768 -138.0959 -132.9857 -3.0888 2.8249 3.0138

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