GENERAL INFO

Title: 000230080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11FO3
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: -598.143489226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6037 -1.1067 3.6582 4.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2481 -66.4978 -76.7174 4.3213 -8.9562 -4.0989

JOB |

Energies

Energy Value Units
SCF Done: -598.143486072 Eh
Zero-point correction 0.172595 Eh
Thermal correction to Energy 0.185407 Eh
Thermal correction to Enthalpy 0.186352 Eh
Thermal correction to Gibbs Free Energy 0.131791 Eh
Sum of electronic and zero-point Energies -597.970891 Eh
Sum of electronic and thermal Energies -597.958079 Eh
Sum of electronic and thermal Enthalpies -597.957134 Eh
Sum of electronic and thermal Free Energies -598.011695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0903 3.2574 -1.1073 4.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9339 -64.6713 -72.6156 -11.2126 4.5435 1.9375

Report data Creative Commons License
This HTML file Creative Commons License