GENERAL INFO

Title: 000067940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 7
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: -813.058986181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0876 1.8180 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5068 -57.8380 -52.1359 -0.0146 -0.0106 1.1173

JOB |

Energies

Energy Value Units
SCF Done: -813.058980357 Eh
Zero-point correction 0.045447 Eh
Thermal correction to Energy 0.054996 Eh
Thermal correction to Enthalpy 0.055940 Eh
Thermal correction to Gibbs Free Energy 0.008831 Eh
Sum of electronic and zero-point Energies -813.013533 Eh
Sum of electronic and thermal Energies -813.003984 Eh
Sum of electronic and thermal Enthalpies -813.003040 Eh
Sum of electronic and thermal Free Energies -813.050149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0575 -1.8192 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5069 -57.8734 -52.1003 0.0129 -0.0075 -1.0217

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