GENERAL INFO

Title: 000045904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 2 N 2 O 1
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: -1876.32378633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5969 -2.2780 0.5109 5.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4186 -176.0342 -160.6307 -20.5101 5.7915 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -1876.32378282 Eh
Zero-point correction 0.331986 Eh
Thermal correction to Energy 0.354634 Eh
Thermal correction to Enthalpy 0.355578 Eh
Thermal correction to Gibbs Free Energy 0.276067 Eh
Sum of electronic and zero-point Energies -1875.991796 Eh
Sum of electronic and thermal Energies -1875.969149 Eh
Sum of electronic and thermal Enthalpies -1875.968205 Eh
Sum of electronic and thermal Free Energies -1876.047715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7028 -2.0531 0.4951 5.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3971 -173.6856 -160.5250 -21.4072 6.1399 -2.1698

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