GENERAL INFO

Title: 000185466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 Cl 2 N 3 O 2
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: -2238.70767546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5510 -3.3246 -0.9378 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5333 -207.8552 -193.2374 12.3464 -9.8821 9.5682

JOB |

Energies

Energy Value Units
SCF Done: -2238.70763460 Eh
Zero-point correction 0.454791 Eh
Thermal correction to Energy 0.484847 Eh
Thermal correction to Enthalpy 0.485792 Eh
Thermal correction to Gibbs Free Energy 0.388864 Eh
Sum of electronic and zero-point Energies -2238.252844 Eh
Sum of electronic and thermal Energies -2238.222787 Eh
Sum of electronic and thermal Enthalpies -2238.221843 Eh
Sum of electronic and thermal Free Energies -2238.318771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 -3.6878 0.4063 4.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5908 -206.8509 -196.5853 -13.6378 -10.2502 -12.7333

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