GENERAL INFO

Title: 000093797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1615.07085394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3255 1.1224 2.9278 7.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2922 -159.3568 -172.4214 -4.7776 16.3383 6.0815

JOB |

Energies

Energy Value Units
SCF Done: -1615.07085043 Eh
Zero-point correction 0.464445 Eh
Thermal correction to Energy 0.491030 Eh
Thermal correction to Enthalpy 0.491974 Eh
Thermal correction to Gibbs Free Energy 0.411253 Eh
Sum of electronic and zero-point Energies -1614.606405 Eh
Sum of electronic and thermal Energies -1614.579820 Eh
Sum of electronic and thermal Enthalpies -1614.578876 Eh
Sum of electronic and thermal Free Energies -1614.659597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3307 1.2692 2.8541 7.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0677 -158.5318 -172.9020 -4.1338 16.3307 5.4011

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