GENERAL INFO

Title: 000070094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 3 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: -1944.73095506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9419 1.3279 0.0592 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7670 -100.6984 -100.6692 2.8631 0.1694 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1944.73094971 Eh
Zero-point correction 0.209692 Eh
Thermal correction to Energy 0.225630 Eh
Thermal correction to Enthalpy 0.226574 Eh
Thermal correction to Gibbs Free Energy 0.162604 Eh
Sum of electronic and zero-point Energies -1944.521258 Eh
Sum of electronic and thermal Energies -1944.505320 Eh
Sum of electronic and thermal Enthalpies -1944.504376 Eh
Sum of electronic and thermal Free Energies -1944.568346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9480 1.3027 -0.1464 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8418 -100.4849 -100.6618 -1.1683 0.1187 -0.0417

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