GENERAL INFO

Title: 000079203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -520.509518787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.7546 -0.0063 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5133 -36.7428 -41.5890 0.0465 5.8099 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -520.509510528 Eh
Zero-point correction 0.098951 Eh
Thermal correction to Energy 0.107045 Eh
Thermal correction to Enthalpy 0.107989 Eh
Thermal correction to Gibbs Free Energy 0.066074 Eh
Sum of electronic and zero-point Energies -520.410559 Eh
Sum of electronic and thermal Energies -520.402466 Eh
Sum of electronic and thermal Enthalpies -520.401522 Eh
Sum of electronic and thermal Free Energies -520.443436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.7547 -0.0003 0.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7438 -36.5501 -42.3591 0.0049 -5.3376 0.0028

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