GENERAL INFO

Title: 000291220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29ClO
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: -1427.72500130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 -0.3953 -2.7449 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4709 -148.9371 -164.8139 3.1238 4.8248 -3.7777

JOB |

Energies

Energy Value Units
SCF Done: -1427.72505187 Eh
Zero-point correction 0.457433 Eh
Thermal correction to Energy 0.483055 Eh
Thermal correction to Enthalpy 0.483999 Eh
Thermal correction to Gibbs Free Energy 0.402186 Eh
Sum of electronic and zero-point Energies -1427.267619 Eh
Sum of electronic and thermal Energies -1427.241997 Eh
Sum of electronic and thermal Enthalpies -1427.241053 Eh
Sum of electronic and thermal Free Energies -1427.322866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0714 2.6081 0.2362 2.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3454 -161.7057 -146.1606 7.4059 0.5375 -1.3060

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