GENERAL INFO

Title: 000128004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 F 1 O 10
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: -1320.35646104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6658 -0.1628 4.6613 5.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7372 -154.5281 -143.7283 -2.1692 -3.3033 8.8199

JOB |

Energies

Energy Value Units
SCF Done: -1320.35644194 Eh
Zero-point correction 0.343799 Eh
Thermal correction to Energy 0.367866 Eh
Thermal correction to Enthalpy 0.368811 Eh
Thermal correction to Gibbs Free Energy 0.291767 Eh
Sum of electronic and zero-point Energies -1320.012643 Eh
Sum of electronic and thermal Energies -1319.988576 Eh
Sum of electronic and thermal Enthalpies -1319.987631 Eh
Sum of electronic and thermal Free Energies -1320.064675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5378 -2.0080 4.2883 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5933 -159.5045 -138.1811 -1.7749 -3.0762 1.4777

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