GENERAL INFO

Title: 000203334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -693.613049313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 0.6697 -2.4189 2.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3177 -48.2708 -52.3863 -1.9234 -1.3110 2.8007

JOB |

Energies

Energy Value Units
SCF Done: -693.613073953 Eh
Zero-point correction 0.128984 Eh
Thermal correction to Energy 0.137893 Eh
Thermal correction to Enthalpy 0.138837 Eh
Thermal correction to Gibbs Free Energy 0.095836 Eh
Sum of electronic and zero-point Energies -693.484090 Eh
Sum of electronic and thermal Energies -693.475181 Eh
Sum of electronic and thermal Enthalpies -693.474237 Eh
Sum of electronic and thermal Free Energies -693.517237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 0.9321 1.9948 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4983 -50.0267 -49.1119 -0.9230 -3.2358 -1.4174

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