GENERAL INFO

Title: 000262837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15ClSi
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: -1024.64730063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8853 1.1530 -0.2853 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3008 -70.6883 -72.6279 -4.1327 0.0047 1.1226

JOB |

Energies

Energy Value Units
SCF Done: -1024.64732696 Eh
Zero-point correction 0.199071 Eh
Thermal correction to Energy 0.212994 Eh
Thermal correction to Enthalpy 0.213938 Eh
Thermal correction to Gibbs Free Energy 0.157071 Eh
Sum of electronic and zero-point Energies -1024.448256 Eh
Sum of electronic and thermal Energies -1024.434333 Eh
Sum of electronic and thermal Enthalpies -1024.433389 Eh
Sum of electronic and thermal Free Energies -1024.490256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 1.0085 -0.2295 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9271 -70.0637 -72.5468 -2.5519 -0.2466 1.1526

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