GENERAL INFO

Title: 000115313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1387.53779331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4290 -0.6545 -1.0000 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4046 -145.4209 -148.0541 8.5294 1.7602 2.1547

JOB |

Energies

Energy Value Units
SCF Done: -1387.53774719 Eh
Zero-point correction 0.423732 Eh
Thermal correction to Energy 0.447009 Eh
Thermal correction to Enthalpy 0.447954 Eh
Thermal correction to Gibbs Free Energy 0.371776 Eh
Sum of electronic and zero-point Energies -1387.114015 Eh
Sum of electronic and thermal Energies -1387.090738 Eh
Sum of electronic and thermal Enthalpies -1387.089794 Eh
Sum of electronic and thermal Free Energies -1387.165971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4695 -0.5520 0.9634 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4098 -144.5159 -148.0051 -8.3975 1.5280 -2.4377

Report data Creative Commons License
This HTML file Creative Commons License