GENERAL INFO

Title: 000226893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.681980550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 1.1715 2.1148 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3244 -78.7673 -78.8149 -3.9130 1.4971 1.5203

JOB |

Energies

Energy Value Units
SCF Done: -923.682014327 Eh
Zero-point correction 0.218232 Eh
Thermal correction to Energy 0.232100 Eh
Thermal correction to Enthalpy 0.233044 Eh
Thermal correction to Gibbs Free Energy 0.175118 Eh
Sum of electronic and zero-point Energies -923.463782 Eh
Sum of electronic and thermal Energies -923.449914 Eh
Sum of electronic and thermal Enthalpies -923.448970 Eh
Sum of electronic and thermal Free Energies -923.506896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 -1.6568 -2.1498 2.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3842 -74.9263 -78.8349 7.1620 -0.3081 2.6150

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