GENERAL INFO

Title: 000090357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1787.67962000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -2.0467 -0.6074 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6677 -74.8442 -69.2782 -2.9772 3.6744 -0.7894

JOB |

Energies

Energy Value Units
SCF Done: -1787.67958570 Eh
Zero-point correction 0.096070 Eh
Thermal correction to Energy 0.106067 Eh
Thermal correction to Enthalpy 0.107012 Eh
Thermal correction to Gibbs Free Energy 0.057405 Eh
Sum of electronic and zero-point Energies -1787.583515 Eh
Sum of electronic and thermal Energies -1787.573518 Eh
Sum of electronic and thermal Enthalpies -1787.572574 Eh
Sum of electronic and thermal Free Energies -1787.622180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 -2.1200 0.4484 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4370 -74.2528 -69.1445 2.7170 3.4943 0.5875

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