GENERAL INFO

Title: 000121094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 N 2 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: -1955.00005600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9972 -1.0757 -2.6015 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5309 -165.5621 -164.4541 9.1187 12.1507 5.5647

JOB |

Energies

Energy Value Units
SCF Done: -1955.00003387 Eh
Zero-point correction 0.401321 Eh
Thermal correction to Energy 0.427296 Eh
Thermal correction to Enthalpy 0.428240 Eh
Thermal correction to Gibbs Free Energy 0.341119 Eh
Sum of electronic and zero-point Energies -1954.598713 Eh
Sum of electronic and thermal Energies -1954.572738 Eh
Sum of electronic and thermal Enthalpies -1954.571794 Eh
Sum of electronic and thermal Free Energies -1954.658915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 1.3424 2.4538 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2094 -170.6408 -159.9930 4.7758 16.0142 1.2695

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