GENERAL INFO

Title: 000136148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 15 N 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: -1857.83125608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7079 -1.3136 -0.9235 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0602 -138.2699 -139.1558 -3.0867 -1.2931 -1.9639

JOB |

Energies

Energy Value Units
SCF Done: -1857.83122729 Eh
Zero-point correction 0.132885 Eh
Thermal correction to Energy 0.157380 Eh
Thermal correction to Enthalpy 0.158325 Eh
Thermal correction to Gibbs Free Energy 0.079266 Eh
Sum of electronic and zero-point Energies -1857.698342 Eh
Sum of electronic and thermal Energies -1857.673847 Eh
Sum of electronic and thermal Enthalpies -1857.672903 Eh
Sum of electronic and thermal Free Energies -1857.751962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6933 -1.3432 0.9081 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0336 -138.4243 -138.8940 3.1770 -1.4697 1.8812

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