GENERAL INFO

Title: 000039624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 1 O 3
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: -1510.76599039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 0.7841 -0.0539 0.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5194 -147.5864 -154.3718 2.3706 -8.7661 -3.6088

JOB |

Energies

Energy Value Units
SCF Done: -1510.76596695 Eh
Zero-point correction 0.311570 Eh
Thermal correction to Energy 0.331420 Eh
Thermal correction to Enthalpy 0.332365 Eh
Thermal correction to Gibbs Free Energy 0.262154 Eh
Sum of electronic and zero-point Energies -1510.454396 Eh
Sum of electronic and thermal Energies -1510.434547 Eh
Sum of electronic and thermal Enthalpies -1510.433602 Eh
Sum of electronic and thermal Free Energies -1510.503813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.7854 -0.0366 0.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8468 -147.6772 -152.9413 1.3465 -10.5082 -3.1322

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