GENERAL INFO

Title: 000287483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31Cl5O
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: -3192.67144761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 2.1309 0.4026 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6684 -191.8311 -202.5603 -1.8064 -0.2663 1.3498

JOB |

Energies

Energy Value Units
SCF Done: -3192.67139779 Eh
Zero-point correction 0.473311 Eh
Thermal correction to Energy 0.505841 Eh
Thermal correction to Enthalpy 0.506785 Eh
Thermal correction to Gibbs Free Energy 0.401415 Eh
Sum of electronic and zero-point Energies -3192.198086 Eh
Sum of electronic and thermal Energies -3192.165557 Eh
Sum of electronic and thermal Enthalpies -3192.164613 Eh
Sum of electronic and thermal Free Energies -3192.269982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6834 -2.0768 -0.0040 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9682 -192.0349 -202.6669 3.4340 -0.1134 -0.7103

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