GENERAL INFO

Title: 000159476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 2 O 3
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: -1080.28467731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 1.3854 1.1318 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4771 -128.7142 -128.3702 -6.3364 8.2487 0.8843

JOB |

Energies

Energy Value Units
SCF Done: -1080.28466107 Eh
Zero-point correction 0.267493 Eh
Thermal correction to Energy 0.287616 Eh
Thermal correction to Enthalpy 0.288560 Eh
Thermal correction to Gibbs Free Energy 0.215826 Eh
Sum of electronic and zero-point Energies -1080.017168 Eh
Sum of electronic and thermal Energies -1079.997045 Eh
Sum of electronic and thermal Enthalpies -1079.996101 Eh
Sum of electronic and thermal Free Energies -1080.068835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6111 -0.6852 1.6420 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8813 -128.4617 -128.0783 -9.9497 -3.5549 -0.5922

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