GENERAL INFO

Title: 000137718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 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: -215.623413035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 1.8374 0.0019 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0689 -22.3643 -22.8788 4.3498 -0.0052 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -215.623412027 Eh
Zero-point correction 0.047466 Eh
Thermal correction to Energy 0.051912 Eh
Thermal correction to Enthalpy 0.052856 Eh
Thermal correction to Gibbs Free Energy 0.020925 Eh
Sum of electronic and zero-point Energies -215.575946 Eh
Sum of electronic and thermal Energies -215.571500 Eh
Sum of electronic and thermal Enthalpies -215.570556 Eh
Sum of electronic and thermal Free Energies -215.602487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4460 1.8531 0.0019 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5150 -22.4645 -22.8788 4.0424 -0.0057 -0.0003

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