GENERAL INFO

Title: 000189816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116829
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: -1463.60078047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3101 1.3991 -1.3066 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8102 -151.4451 -160.1021 20.1837 -6.8263 -1.9142

JOB |

Energies

Energy Value Units
SCF Done: -1463.60077432 Eh
Zero-point correction 0.427065 Eh
Thermal correction to Energy 0.455490 Eh
Thermal correction to Enthalpy 0.456434 Eh
Thermal correction to Gibbs Free Energy 0.364977 Eh
Sum of electronic and zero-point Energies -1463.173709 Eh
Sum of electronic and thermal Energies -1463.145284 Eh
Sum of electronic and thermal Enthalpies -1463.144340 Eh
Sum of electronic and thermal Free Energies -1463.235797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3465 1.6995 0.7800 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0953 -150.5374 -160.3704 -21.6942 -0.7765 -1.1022

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