GENERAL INFO

Title: 000186451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1462.66773228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8702 -0.8991 -1.0985 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7618 -141.6692 -157.9963 1.7972 -21.7210 3.8795

JOB |

Energies

Energy Value Units
SCF Done: -1462.66777565 Eh
Zero-point correction 0.428063 Eh
Thermal correction to Energy 0.452670 Eh
Thermal correction to Enthalpy 0.453614 Eh
Thermal correction to Gibbs Free Energy 0.373722 Eh
Sum of electronic and zero-point Energies -1462.239713 Eh
Sum of electronic and thermal Energies -1462.215106 Eh
Sum of electronic and thermal Enthalpies -1462.214161 Eh
Sum of electronic and thermal Free Energies -1462.294054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 -1.0273 -0.9265 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7100 -140.5254 -158.6252 -0.9300 -21.4435 2.1192

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