GENERAL INFO

Title: 000207935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 7 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: -1271.56581710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9679 -1.7424 -0.4170 8.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8712 -110.7456 -109.8871 -3.1392 -0.3646 -0.0675

JOB |

Energies

Energy Value Units
SCF Done: -1271.56584292 Eh
Zero-point correction 0.180951 Eh
Thermal correction to Energy 0.198761 Eh
Thermal correction to Enthalpy 0.199706 Eh
Thermal correction to Gibbs Free Energy 0.135605 Eh
Sum of electronic and zero-point Energies -1271.384892 Eh
Sum of electronic and thermal Energies -1271.367082 Eh
Sum of electronic and thermal Enthalpies -1271.366137 Eh
Sum of electronic and thermal Free Energies -1271.430238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9753 -1.7292 0.3069 8.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9914 -110.7832 -109.8642 3.1000 -0.5350 -0.1289

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