GENERAL INFO

Title: 000139010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1102.13260012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 -0.9436 -3.7543 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8662 -124.4445 -124.4880 26.2121 7.5332 -4.6156

JOB |

Energies

Energy Value Units
SCF Done: -1102.13256850 Eh
Zero-point correction 0.226062 Eh
Thermal correction to Energy 0.244370 Eh
Thermal correction to Enthalpy 0.245314 Eh
Thermal correction to Gibbs Free Energy 0.177576 Eh
Sum of electronic and zero-point Energies -1101.906506 Eh
Sum of electronic and thermal Energies -1101.888199 Eh
Sum of electronic and thermal Enthalpies -1101.887255 Eh
Sum of electronic and thermal Free Energies -1101.954992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1602 -2.1928 -3.2705 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7683 -119.6319 -121.7847 28.8605 -0.4096 -1.7263

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