GENERAL INFO

Title: 000077310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 Si 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: -981.783227997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4675 0.0001 0.0104 1.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6123 -55.7269 -66.3196 -0.0004 -0.0022 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -981.783227796 Eh
Zero-point correction 0.102805 Eh
Thermal correction to Energy 0.111256 Eh
Thermal correction to Enthalpy 0.112201 Eh
Thermal correction to Gibbs Free Energy 0.067919 Eh
Sum of electronic and zero-point Energies -981.680423 Eh
Sum of electronic and thermal Energies -981.671971 Eh
Sum of electronic and thermal Enthalpies -981.671027 Eh
Sum of electronic and thermal Free Energies -981.715309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4675 0.0000 -0.0080 1.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6585 -55.7269 -66.3195 0.0000 -0.0038 0.0000

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