GENERAL INFO

Title: 000067824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 F 15 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: -1990.87551618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1508 2.2831 -1.1267 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1991 -146.5700 -153.3862 -10.6483 3.9924 -2.3112

JOB |

Energies

Energy Value Units
SCF Done: -1990.87548954 Eh
Zero-point correction 0.128430 Eh
Thermal correction to Energy 0.155026 Eh
Thermal correction to Enthalpy 0.155971 Eh
Thermal correction to Gibbs Free Energy 0.070552 Eh
Sum of electronic and zero-point Energies -1990.747059 Eh
Sum of electronic and thermal Energies -1990.720463 Eh
Sum of electronic and thermal Enthalpies -1990.719519 Eh
Sum of electronic and thermal Free Energies -1990.804937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0891 -2.5173 -0.7278 4.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7145 -145.3008 -153.9868 -11.8134 -2.1043 1.0738

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