GENERAL INFO

Title: 000031125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1613.90470259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5256 5.1741 -3.3566 7.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2547 -164.3284 -161.3878 11.5880 4.5662 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -1613.90484490 Eh
Zero-point correction 0.442346 Eh
Thermal correction to Energy 0.468577 Eh
Thermal correction to Enthalpy 0.469521 Eh
Thermal correction to Gibbs Free Energy 0.386609 Eh
Sum of electronic and zero-point Energies -1613.462499 Eh
Sum of electronic and thermal Energies -1613.436268 Eh
Sum of electronic and thermal Enthalpies -1613.435324 Eh
Sum of electronic and thermal Free Energies -1613.518236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6540 -5.3768 -2.8664 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2297 -164.5748 -161.2548 14.5187 -7.5047 -0.5732

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