GENERAL INFO

Title: 000016417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10991
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: -1538.71314066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3955 0.3136 -3.4883 7.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2841 -169.8297 -156.2371 16.8297 -6.9086 3.3002

JOB |

Energies

Energy Value Units
SCF Done: -1538.71333616 Eh
Zero-point correction 0.437916 Eh
Thermal correction to Energy 0.462636 Eh
Thermal correction to Enthalpy 0.463580 Eh
Thermal correction to Gibbs Free Energy 0.385668 Eh
Sum of electronic and zero-point Energies -1538.275420 Eh
Sum of electronic and thermal Energies -1538.250701 Eh
Sum of electronic and thermal Enthalpies -1538.249756 Eh
Sum of electronic and thermal Free Energies -1538.327668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6115 -0.6840 2.9993 7.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8710 -167.4267 -155.7249 -15.6081 0.8371 -1.7634

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