GENERAL INFO

Title: 000075361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -908.123392029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3130 -0.6662 -0.5434 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5871 -52.1406 -52.2176 -0.9101 -0.6066 0.7569

JOB |

Energies

Energy Value Units
SCF Done: -908.123399934 Eh
Zero-point correction 0.138233 Eh
Thermal correction to Energy 0.148634 Eh
Thermal correction to Enthalpy 0.149579 Eh
Thermal correction to Gibbs Free Energy 0.102462 Eh
Sum of electronic and zero-point Energies -907.985167 Eh
Sum of electronic and thermal Energies -907.974765 Eh
Sum of electronic and thermal Enthalpies -907.973821 Eh
Sum of electronic and thermal Free Energies -908.020938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3250 -0.1434 -0.8145 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4445 -52.8814 -51.4181 -0.1304 -0.7138 0.2786

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