GENERAL INFO

Title: 000103356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 6
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: -1332.38471778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 5.5606 -0.0147 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3553 -145.1664 -146.2150 -0.3139 5.8574 -0.1183

JOB |

Energies

Energy Value Units
SCF Done: -1332.38483134 Eh
Zero-point correction 0.320559 Eh
Thermal correction to Energy 0.345463 Eh
Thermal correction to Enthalpy 0.346407 Eh
Thermal correction to Gibbs Free Energy 0.266088 Eh
Sum of electronic and zero-point Energies -1332.064272 Eh
Sum of electronic and thermal Energies -1332.039369 Eh
Sum of electronic and thermal Enthalpies -1332.038424 Eh
Sum of electronic and thermal Free Energies -1332.118743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 5.5619 -0.0004 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7880 -144.2009 -146.7730 -0.0098 4.7298 0.0005

Report data Creative Commons License
This HTML file Creative Commons License