GENERAL INFO

Title: 000228165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19FO7
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: -1093.80570852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0130 -5.3882 3.6167 7.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0387 -108.2995 -116.7609 -9.3030 -3.4951 8.1573

JOB |

Energies

Energy Value Units
SCF Done: -1093.80563324 Eh
Zero-point correction 0.304857 Eh
Thermal correction to Energy 0.328345 Eh
Thermal correction to Enthalpy 0.329290 Eh
Thermal correction to Gibbs Free Energy 0.248965 Eh
Sum of electronic and zero-point Energies -1093.500777 Eh
Sum of electronic and thermal Energies -1093.477288 Eh
Sum of electronic and thermal Enthalpies -1093.476344 Eh
Sum of electronic and thermal Free Energies -1093.556668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4589 -3.8462 -4.9435 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9635 -103.4416 -124.6530 10.6083 2.2713 -5.5972

Report data Creative Commons License
This HTML file Creative Commons License