GENERAL INFO

Title: 000127602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -327.855254901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0487 2.0831 -0.0004 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6648 -31.5209 -26.8425 -2.4143 -0.0008 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -327.855254762 Eh
Zero-point correction 0.049773 Eh
Thermal correction to Energy 0.054702 Eh
Thermal correction to Enthalpy 0.055646 Eh
Thermal correction to Gibbs Free Energy 0.021624 Eh
Sum of electronic and zero-point Energies -327.805482 Eh
Sum of electronic and thermal Energies -327.800553 Eh
Sum of electronic and thermal Enthalpies -327.799609 Eh
Sum of electronic and thermal Free Energies -327.833631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 -1.9848 0.0013 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4547 -31.7754 -26.8424 2.1591 -0.0010 -0.0007

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