GENERAL INFO

Title: 000152928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 1 O 4
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: -1651.93756030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9952 -2.2095 -1.1452 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7243 -165.6030 -168.9188 -8.7068 22.7373 2.1288

JOB |

Energies

Energy Value Units
SCF Done: -1651.93760935 Eh
Zero-point correction 0.445954 Eh
Thermal correction to Energy 0.473319 Eh
Thermal correction to Enthalpy 0.474263 Eh
Thermal correction to Gibbs Free Energy 0.388721 Eh
Sum of electronic and zero-point Energies -1651.491655 Eh
Sum of electronic and thermal Energies -1651.464290 Eh
Sum of electronic and thermal Enthalpies -1651.463346 Eh
Sum of electronic and thermal Free Energies -1651.548888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1097 -2.0921 1.0579 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1414 -164.3769 -168.5689 2.0251 22.4255 -0.6632

Report data Creative Commons License
This HTML file Creative Commons License