GENERAL INFO

Title: 000010977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6228
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: -656.827558947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2057 2.0664 0.7295 2.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4237 -46.0835 -45.2843 -4.7834 -1.9227 0.1951

JOB |

Energies

Energy Value Units
SCF Done: -656.827585271 Eh
Zero-point correction 0.149348 Eh
Thermal correction to Energy 0.157414 Eh
Thermal correction to Enthalpy 0.158359 Eh
Thermal correction to Gibbs Free Energy 0.115960 Eh
Sum of electronic and zero-point Energies -656.678237 Eh
Sum of electronic and thermal Energies -656.670171 Eh
Sum of electronic and thermal Enthalpies -656.669227 Eh
Sum of electronic and thermal Free Energies -656.711625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 2.0222 0.4627 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2507 -44.6864 -45.2143 -3.5467 -0.9562 0.6792

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