GENERAL INFO

Title: 000144096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 14 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: -1778.55552707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 -0.4085 0.7328 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3303 -128.3901 -133.8819 -0.6944 2.6216 5.3424

JOB |

Energies

Energy Value Units
SCF Done: -1778.55559757 Eh
Zero-point correction 0.130519 Eh
Thermal correction to Energy 0.153780 Eh
Thermal correction to Enthalpy 0.154724 Eh
Thermal correction to Gibbs Free Energy 0.073698 Eh
Sum of electronic and zero-point Energies -1778.425078 Eh
Sum of electronic and thermal Energies -1778.401817 Eh
Sum of electronic and thermal Enthalpies -1778.400873 Eh
Sum of electronic and thermal Free Energies -1778.481900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 0.8420 0.0840 0.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2376 -137.2251 -125.2093 -2.8486 0.1155 -1.0617

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