GENERAL INFO

Title: 000237088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15Cl2NO
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: -1819.84122745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3534 1.3574 0.5856 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3212 -126.1150 -154.7416 -1.3729 3.3510 -10.6231

JOB |

Energies

Energy Value Units
SCF Done: -1819.84128158 Eh
Zero-point correction 0.291801 Eh
Thermal correction to Energy 0.312873 Eh
Thermal correction to Enthalpy 0.313817 Eh
Thermal correction to Gibbs Free Energy 0.238312 Eh
Sum of electronic and zero-point Energies -1819.549481 Eh
Sum of electronic and thermal Energies -1819.528409 Eh
Sum of electronic and thermal Enthalpies -1819.527465 Eh
Sum of electronic and thermal Free Energies -1819.602969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 2.7506 0.3938 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1403 -143.2964 -154.4946 10.9182 -6.4996 -7.1984

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