GENERAL INFO

Title: 000012015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 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: -656.828212983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2884 1.3386 1.6165 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1198 -47.7082 -44.7085 2.1930 2.1338 -1.1825

JOB |

Energies

Energy Value Units
SCF Done: -656.828215760 Eh
Zero-point correction 0.149149 Eh
Thermal correction to Energy 0.157143 Eh
Thermal correction to Enthalpy 0.158087 Eh
Thermal correction to Gibbs Free Energy 0.116520 Eh
Sum of electronic and zero-point Energies -656.679067 Eh
Sum of electronic and thermal Energies -656.671073 Eh
Sum of electronic and thermal Enthalpies -656.670128 Eh
Sum of electronic and thermal Free Energies -656.711696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7998 0.9921 1.3564 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8143 -46.2430 -44.0293 1.3289 1.1958 0.1299

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