GENERAL INFO

Title: 000076972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -982.031544236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -1.4026 -0.0097 1.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4744 -99.3594 -103.3795 -0.0062 -1.4567 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -982.031571947 Eh
Zero-point correction 0.260562 Eh
Thermal correction to Energy 0.278077 Eh
Thermal correction to Enthalpy 0.279021 Eh
Thermal correction to Gibbs Free Energy 0.213275 Eh
Sum of electronic and zero-point Energies -981.771010 Eh
Sum of electronic and thermal Energies -981.753495 Eh
Sum of electronic and thermal Enthalpies -981.752551 Eh
Sum of electronic and thermal Free Energies -981.818297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 1.4025 0.0025 1.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2999 -100.0119 -103.5550 -0.0159 1.3910 -0.0112

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