GENERAL INFO

Title: 000138625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -753.405051242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1633 -2.8666 0.6506 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4968 -81.4696 -82.6487 3.8309 0.4797 0.6690

JOB |

Energies

Energy Value Units
SCF Done: -753.404984668 Eh
Zero-point correction 0.208143 Eh
Thermal correction to Energy 0.222870 Eh
Thermal correction to Enthalpy 0.223814 Eh
Thermal correction to Gibbs Free Energy 0.164931 Eh
Sum of electronic and zero-point Energies -753.196842 Eh
Sum of electronic and thermal Energies -753.182115 Eh
Sum of electronic and thermal Enthalpies -753.181171 Eh
Sum of electronic and thermal Free Energies -753.240054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -2.9594 0.0388 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4799 -82.0409 -82.4779 2.4995 0.0590 0.1841

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