GENERAL INFO

Title: 000169638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 F 7 O 2
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: -1390.29481462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8653 -4.1866 -0.0006 8.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2642 -134.9101 -132.2493 5.2908 0.4419 1.1991

JOB |

Energies

Energy Value Units
SCF Done: -1390.29483045 Eh
Zero-point correction 0.269586 Eh
Thermal correction to Energy 0.292847 Eh
Thermal correction to Enthalpy 0.293791 Eh
Thermal correction to Gibbs Free Energy 0.217076 Eh
Sum of electronic and zero-point Energies -1390.025245 Eh
Sum of electronic and thermal Energies -1390.001984 Eh
Sum of electronic and thermal Enthalpies -1390.001039 Eh
Sum of electronic and thermal Free Energies -1390.077754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8032 -4.2824 0.1947 8.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1076 -134.6251 -132.3858 5.8030 0.1903 1.3937

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