GENERAL INFO

Title: 000295178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO2
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: -1435.64732532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4052 0.3644 0.0794 0.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0242 -143.7076 -140.3045 1.8525 5.4983 5.7244

JOB |

Energies

Energy Value Units
SCF Done: -1435.64731353 Eh
Zero-point correction 0.306101 Eh
Thermal correction to Energy 0.326765 Eh
Thermal correction to Enthalpy 0.327710 Eh
Thermal correction to Gibbs Free Energy 0.252021 Eh
Sum of electronic and zero-point Energies -1435.341213 Eh
Sum of electronic and thermal Energies -1435.320548 Eh
Sum of electronic and thermal Enthalpies -1435.319604 Eh
Sum of electronic and thermal Free Energies -1435.395293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3834 -0.3885 0.0761 0.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7654 -138.3283 -145.1485 -4.6754 -4.0073 5.3657

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