GENERAL INFO

Title: 000145119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2 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: -748.763195976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -1.3566 -1.0673 1.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5481 -66.5928 -73.0186 -0.0224 0.0125 -2.2255

JOB |

Energies

Energy Value Units
SCF Done: -748.763165115 Eh
Zero-point correction 0.134082 Eh
Thermal correction to Energy 0.144372 Eh
Thermal correction to Enthalpy 0.145316 Eh
Thermal correction to Gibbs Free Energy 0.095137 Eh
Sum of electronic and zero-point Energies -748.629083 Eh
Sum of electronic and thermal Energies -748.618793 Eh
Sum of electronic and thermal Enthalpies -748.617849 Eh
Sum of electronic and thermal Free Energies -748.668028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -0.6077 -1.6158 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5503 -66.4527 -72.9429 -0.0240 0.0031 1.7311

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