GENERAL INFO

Title: 000202131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 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: -1463.50889258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -0.0141 -0.0849 0.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2637 -149.2614 -157.7638 13.6462 -6.4162 -3.0647

JOB |

Energies

Energy Value Units
SCF Done: -1463.50899856 Eh
Zero-point correction 0.435314 Eh
Thermal correction to Energy 0.459537 Eh
Thermal correction to Enthalpy 0.460482 Eh
Thermal correction to Gibbs Free Energy 0.381957 Eh
Sum of electronic and zero-point Energies -1463.073685 Eh
Sum of electronic and thermal Energies -1463.049461 Eh
Sum of electronic and thermal Enthalpies -1463.048517 Eh
Sum of electronic and thermal Free Energies -1463.127042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -0.0667 -0.0845 0.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8133 -151.9499 -154.7565 10.6421 -10.7382 -5.3661

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