GENERAL INFO

Title: 000137092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 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: -638.026158663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1236 0.7311 -0.0050 0.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6200 -60.8438 -65.3974 0.2129 -0.0046 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -638.026163342 Eh
Zero-point correction 0.168933 Eh
Thermal correction to Energy 0.179863 Eh
Thermal correction to Enthalpy 0.180807 Eh
Thermal correction to Gibbs Free Energy 0.132673 Eh
Sum of electronic and zero-point Energies -637.857230 Eh
Sum of electronic and thermal Energies -637.846300 Eh
Sum of electronic and thermal Enthalpies -637.845356 Eh
Sum of electronic and thermal Free Energies -637.893490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 -0.7270 -0.0003 0.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6970 -60.8236 -65.3974 -0.1542 0.0052 0.0011

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