GENERAL INFO

Title: 000137925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -811.375038267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9778 -1.1530 1.9279 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6589 -72.9392 -68.5290 3.4501 -4.9020 3.1141

JOB |

Energies

Energy Value Units
SCF Done: -811.375061584 Eh
Zero-point correction 0.215022 Eh
Thermal correction to Energy 0.226957 Eh
Thermal correction to Enthalpy 0.227901 Eh
Thermal correction to Gibbs Free Energy 0.175302 Eh
Sum of electronic and zero-point Energies -811.160039 Eh
Sum of electronic and thermal Energies -811.148105 Eh
Sum of electronic and thermal Enthalpies -811.147161 Eh
Sum of electronic and thermal Free Energies -811.199759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0987 -1.2170 1.8206 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8610 -71.7998 -68.0563 3.9366 -4.2658 1.6072

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