GENERAL INFO

Title: 000200372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1426.76050008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8969 2.7564 -0.3958 4.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8683 -151.9069 -149.9129 0.5644 -23.9206 0.1319

JOB |

Energies

Energy Value Units
SCF Done: -1426.76039483 Eh
Zero-point correction 0.453210 Eh
Thermal correction to Energy 0.476612 Eh
Thermal correction to Enthalpy 0.477556 Eh
Thermal correction to Gibbs Free Energy 0.401496 Eh
Sum of electronic and zero-point Energies -1426.307185 Eh
Sum of electronic and thermal Energies -1426.283783 Eh
Sum of electronic and thermal Enthalpies -1426.282839 Eh
Sum of electronic and thermal Free Energies -1426.358899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0562 -2.5150 0.3891 4.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8922 -151.4069 -149.9982 3.7886 23.9734 -1.3823

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