GENERAL INFO

Title: 000278036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15Cl2NO2
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: -2161.43389829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1846 1.1364 1.6895 6.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2157 -179.4092 -206.0954 -0.1234 0.8500 4.6303

JOB |

Energies

Energy Value Units
SCF Done: -2161.43386993 Eh
Zero-point correction 0.338163 Eh
Thermal correction to Energy 0.363127 Eh
Thermal correction to Enthalpy 0.364071 Eh
Thermal correction to Gibbs Free Energy 0.281139 Eh
Sum of electronic and zero-point Energies -2161.095707 Eh
Sum of electronic and thermal Energies -2161.070743 Eh
Sum of electronic and thermal Enthalpies -2161.069799 Eh
Sum of electronic and thermal Free Energies -2161.152731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1933 0.8489 -1.8222 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0730 -180.5612 -204.3176 -0.1033 3.0717 -7.2074

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