GENERAL INFO

Title: 000032828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -2070.19242818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9262 -2.1450 2.3121 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8749 -200.5404 -185.8459 10.8763 -12.9423 7.9725

JOB |

Energies

Energy Value Units
SCF Done: -2070.19235844 Eh
Zero-point correction 0.428666 Eh
Thermal correction to Energy 0.455484 Eh
Thermal correction to Enthalpy 0.456428 Eh
Thermal correction to Gibbs Free Energy 0.365361 Eh
Sum of electronic and zero-point Energies -2069.763693 Eh
Sum of electronic and thermal Energies -2069.736875 Eh
Sum of electronic and thermal Enthalpies -2069.735930 Eh
Sum of electronic and thermal Free Energies -2069.826997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5416 -2.7234 1.9649 3.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7716 -199.5192 -183.0595 13.0487 -11.5341 3.4479

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