GENERAL INFO

Title: 000080007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -828.328770251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6323 0.7052 -0.0580 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2205 -85.6011 -86.8001 -1.6719 4.9812 -1.3444

JOB |

Energies

Energy Value Units
SCF Done: -828.328740008 Eh
Zero-point correction 0.200531 Eh
Thermal correction to Energy 0.213762 Eh
Thermal correction to Enthalpy 0.214707 Eh
Thermal correction to Gibbs Free Energy 0.157716 Eh
Sum of electronic and zero-point Energies -828.128209 Eh
Sum of electronic and thermal Energies -828.114978 Eh
Sum of electronic and thermal Enthalpies -828.114033 Eh
Sum of electronic and thermal Free Energies -828.171024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6729 -0.6050 -0.0321 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7557 -84.3608 -88.3601 3.5237 -2.8539 -0.2597

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