GENERAL INFO

Title: 000076597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -868.852288728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 0.7512 0.8506 2.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3748 -45.1818 -47.3642 0.8793 0.5579 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -868.852290694 Eh
Zero-point correction 0.109669 Eh
Thermal correction to Energy 0.118176 Eh
Thermal correction to Enthalpy 0.119120 Eh
Thermal correction to Gibbs Free Energy 0.076142 Eh
Sum of electronic and zero-point Energies -868.742622 Eh
Sum of electronic and thermal Energies -868.734115 Eh
Sum of electronic and thermal Enthalpies -868.733170 Eh
Sum of electronic and thermal Free Energies -868.776149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4197 -0.6917 0.8689 2.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1214 -45.1132 -47.2620 0.4720 -0.1947 -0.5207

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