GENERAL INFO

Title: 000073894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 F 3 O 1
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: -413.070707306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -1.7645 -0.5581 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7929 -26.6042 -28.5005 -4.0912 -1.2944 0.6662

JOB |

Energies

Energy Value Units
SCF Done: -413.070706945 Eh
Zero-point correction 0.025970 Eh
Thermal correction to Energy 0.030733 Eh
Thermal correction to Enthalpy 0.031678 Eh
Thermal correction to Gibbs Free Energy -0.001847 Eh
Sum of electronic and zero-point Energies -413.044737 Eh
Sum of electronic and thermal Energies -413.039974 Eh
Sum of electronic and thermal Enthalpies -413.039029 Eh
Sum of electronic and thermal Free Energies -413.072554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2593 -1.4443 0.0001 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2030 -28.0284 -28.7112 3.6235 -0.0006 -0.0004

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