GENERAL INFO

Title: 000112547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1468.39691396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 1.3308 -2.3897 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2860 -165.1701 -168.5244 4.7758 -5.7249 5.3519

JOB |

Energies

Energy Value Units
SCF Done: -1468.39680159 Eh
Zero-point correction 0.517377 Eh
Thermal correction to Energy 0.546756 Eh
Thermal correction to Enthalpy 0.547700 Eh
Thermal correction to Gibbs Free Energy 0.455379 Eh
Sum of electronic and zero-point Energies -1467.879425 Eh
Sum of electronic and thermal Energies -1467.850046 Eh
Sum of electronic and thermal Enthalpies -1467.849102 Eh
Sum of electronic and thermal Free Energies -1467.941423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4033 -1.4999 -2.2709 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8141 -165.2881 -167.3122 5.6770 5.5254 -4.9486

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