GENERAL INFO

Title: 000069764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 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: -912.577756638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1670 5.4478 -2.8127 6.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2730 -104.7674 -105.2017 -6.6262 2.1247 -0.7619

JOB |

Energies

Energy Value Units
SCF Done: -912.577757435 Eh
Zero-point correction 0.190523 Eh
Thermal correction to Energy 0.205456 Eh
Thermal correction to Enthalpy 0.206400 Eh
Thermal correction to Gibbs Free Energy 0.146786 Eh
Sum of electronic and zero-point Energies -912.387235 Eh
Sum of electronic and thermal Energies -912.372302 Eh
Sum of electronic and thermal Enthalpies -912.371358 Eh
Sum of electronic and thermal Free Energies -912.430971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3170 5.6269 1.3874 6.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1565 -99.2170 -105.6845 9.6656 -0.5548 0.1681

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