GENERAL INFO

Title: 000060811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 3 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: -1090.14829022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4108 1.0384 -0.1319 5.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1509 -95.6180 -103.4251 -0.3455 0.0025 -0.7007

JOB |

Energies

Energy Value Units
SCF Done: -1090.14825565 Eh
Zero-point correction 0.211481 Eh
Thermal correction to Energy 0.229848 Eh
Thermal correction to Enthalpy 0.230792 Eh
Thermal correction to Gibbs Free Energy 0.163202 Eh
Sum of electronic and zero-point Energies -1089.936774 Eh
Sum of electronic and thermal Energies -1089.918408 Eh
Sum of electronic and thermal Enthalpies -1089.917464 Eh
Sum of electronic and thermal Free Energies -1089.985053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3697 1.2434 0.0162 5.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3321 -95.1564 -103.4853 -0.4778 0.0357 0.1145

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