GENERAL INFO

Title: 000135389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 O 3
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: -1538.72829552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2788 -3.8237 1.5195 5.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5045 -149.8116 -166.2710 -7.8921 8.8537 -3.3433

JOB |

Energies

Energy Value Units
SCF Done: -1538.72821447 Eh
Zero-point correction 0.430872 Eh
Thermal correction to Energy 0.460640 Eh
Thermal correction to Enthalpy 0.461584 Eh
Thermal correction to Gibbs Free Energy 0.365482 Eh
Sum of electronic and zero-point Energies -1538.297342 Eh
Sum of electronic and thermal Energies -1538.267575 Eh
Sum of electronic and thermal Enthalpies -1538.266631 Eh
Sum of electronic and thermal Free Energies -1538.362733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0908 4.2502 0.6568 5.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8222 -147.6279 -166.7408 -9.1610 -6.5578 -0.5805

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