GENERAL INFO

Title: 000263577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4F4O
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: -971.268790505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1700 2.8441 0.0005 5.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8612 -111.9033 -98.9444 4.0259 0.0008 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -971.268791339 Eh
Zero-point correction 0.132987 Eh
Thermal correction to Energy 0.146677 Eh
Thermal correction to Enthalpy 0.147621 Eh
Thermal correction to Gibbs Free Energy 0.092594 Eh
Sum of electronic and zero-point Energies -971.135804 Eh
Sum of electronic and thermal Energies -971.122114 Eh
Sum of electronic and thermal Enthalpies -971.121170 Eh
Sum of electronic and thermal Free Energies -971.176197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1591 -2.8602 0.0005 5.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8883 -111.9566 -98.9444 4.3867 -0.0004 0.0011

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