GENERAL INFO

Title: 000133023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1957.43962274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6752 -5.3298 -1.8943 8.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8342 -178.2320 -164.0195 1.7973 -7.5019 -3.7593

JOB |

Energies

Energy Value Units
SCF Done: -1957.43958582 Eh
Zero-point correction 0.446520 Eh
Thermal correction to Energy 0.472419 Eh
Thermal correction to Enthalpy 0.473363 Eh
Thermal correction to Gibbs Free Energy 0.388186 Eh
Sum of electronic and zero-point Energies -1956.993066 Eh
Sum of electronic and thermal Energies -1956.967167 Eh
Sum of electronic and thermal Enthalpies -1956.966223 Eh
Sum of electronic and thermal Free Energies -1957.051399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6116 -5.4960 1.5810 8.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0624 -178.6820 -163.1519 1.6454 -6.7774 2.7530

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