GENERAL INFO

Title: 000125020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1359.60501890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7548 0.5909 -4.6089 9.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1772 -150.2028 -146.4086 -12.8487 -9.7278 -4.8677

JOB |

Energies

Energy Value Units
SCF Done: -1359.60494322 Eh
Zero-point correction 0.372267 Eh
Thermal correction to Energy 0.397825 Eh
Thermal correction to Enthalpy 0.398769 Eh
Thermal correction to Gibbs Free Energy 0.317432 Eh
Sum of electronic and zero-point Energies -1359.232676 Eh
Sum of electronic and thermal Energies -1359.207118 Eh
Sum of electronic and thermal Enthalpies -1359.206174 Eh
Sum of electronic and thermal Free Energies -1359.287512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6358 -4.8235 0.3904 9.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1169 -146.9969 -146.6588 11.7699 13.0760 -3.0426

Report data Creative Commons License
This HTML file Creative Commons License