GENERAL INFO

Title: 000115381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 O 1
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: -809.260732147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 -0.6406 1.6693 2.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0405 -70.8730 -61.0900 4.2731 -4.2159 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -809.260731512 Eh
Zero-point correction 0.185299 Eh
Thermal correction to Energy 0.196857 Eh
Thermal correction to Enthalpy 0.197801 Eh
Thermal correction to Gibbs Free Energy 0.146122 Eh
Sum of electronic and zero-point Energies -809.075432 Eh
Sum of electronic and thermal Energies -809.063874 Eh
Sum of electronic and thermal Enthalpies -809.062930 Eh
Sum of electronic and thermal Free Energies -809.114609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3799 0.5633 1.7363 2.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0062 -71.5747 -61.1812 3.5187 4.3004 -1.8299

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