GENERAL INFO

Title: 000009534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 F 1 O 2
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: -524.216353390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 2.9838 -1.1134 3.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7246 -66.2309 -60.3650 4.5066 -8.8351 -0.9034

JOB |

Energies

Energy Value Units
SCF Done: -524.216365491 Eh
Zero-point correction 0.192334 Eh
Thermal correction to Energy 0.204360 Eh
Thermal correction to Enthalpy 0.205304 Eh
Thermal correction to Gibbs Free Energy 0.151213 Eh
Sum of electronic and zero-point Energies -524.024032 Eh
Sum of electronic and thermal Energies -524.012006 Eh
Sum of electronic and thermal Enthalpies -524.011061 Eh
Sum of electronic and thermal Free Energies -524.065153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 -2.9358 1.2306 3.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8372 -66.3596 -60.1452 -3.9325 8.9077 -0.7399

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