GENERAL INFO

Title: 000123620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 2 O 4
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: -2074.45027857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3650 2.4311 1.9633 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9388 -167.8545 -184.9603 -7.6194 24.7389 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -2074.45013308 Eh
Zero-point correction 0.454655 Eh
Thermal correction to Energy 0.482624 Eh
Thermal correction to Enthalpy 0.483568 Eh
Thermal correction to Gibbs Free Energy 0.398030 Eh
Sum of electronic and zero-point Energies -2073.995478 Eh
Sum of electronic and thermal Energies -2073.967509 Eh
Sum of electronic and thermal Enthalpies -2073.966565 Eh
Sum of electronic and thermal Free Energies -2074.052103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 2.5604 2.0096 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1924 -166.2427 -184.5274 -0.9589 24.4578 -1.5115

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