GENERAL INFO

Title: 000247751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31ClO2
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: -1427.95147704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 -0.3022 1.6243 1.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4413 -145.6356 -154.1648 1.0060 -8.5023 -1.5520

JOB |

Energies

Energy Value Units
SCF Done: -1427.95150079 Eh
Zero-point correction 0.474925 Eh
Thermal correction to Energy 0.498819 Eh
Thermal correction to Enthalpy 0.499763 Eh
Thermal correction to Gibbs Free Energy 0.423594 Eh
Sum of electronic and zero-point Energies -1427.476576 Eh
Sum of electronic and thermal Energies -1427.452682 Eh
Sum of electronic and thermal Enthalpies -1427.451737 Eh
Sum of electronic and thermal Free Energies -1427.527907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 0.2994 -1.6272 1.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6519 -145.5919 -153.8114 -0.5951 8.1253 -1.7612

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