GENERAL INFO

Title: 000249929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClO2
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: -1155.56648379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4258 -0.9581 -1.6711 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6103 -109.3750 -98.9337 1.0294 -1.2191 2.4740

JOB |

Energies

Energy Value Units
SCF Done: -1155.56656736 Eh
Zero-point correction 0.319013 Eh
Thermal correction to Energy 0.338516 Eh
Thermal correction to Enthalpy 0.339460 Eh
Thermal correction to Gibbs Free Energy 0.267394 Eh
Sum of electronic and zero-point Energies -1155.247554 Eh
Sum of electronic and thermal Energies -1155.228052 Eh
Sum of electronic and thermal Enthalpies -1155.227107 Eh
Sum of electronic and thermal Free Energies -1155.299173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 1.2969 -0.3627 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1453 -105.4893 -107.5598 -7.1820 2.1032 -3.9298

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