GENERAL INFO

Title: 000125874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 3 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: -987.953347588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 2.0418 0.5461 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4220 -99.7607 -105.2782 5.7427 -3.2886 3.4157

JOB |

Energies

Energy Value Units
SCF Done: -987.953332665 Eh
Zero-point correction 0.207907 Eh
Thermal correction to Energy 0.225223 Eh
Thermal correction to Enthalpy 0.226167 Eh
Thermal correction to Gibbs Free Energy 0.158418 Eh
Sum of electronic and zero-point Energies -987.745425 Eh
Sum of electronic and thermal Energies -987.728110 Eh
Sum of electronic and thermal Enthalpies -987.727166 Eh
Sum of electronic and thermal Free Energies -987.794914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9124 2.0379 -0.6608 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1499 -100.4175 -104.8260 -5.8414 -2.9345 -3.2618

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