GENERAL INFO

Title: 000091179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 19 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: -2696.94849897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9870 -0.9331 2.2269 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9371 -204.0314 -215.1680 17.3791 -8.1709 1.3323

JOB |

Energies

Energy Value Units
SCF Done: -2696.94849950 Eh
Zero-point correction 0.243606 Eh
Thermal correction to Energy 0.281746 Eh
Thermal correction to Enthalpy 0.282690 Eh
Thermal correction to Gibbs Free Energy 0.170071 Eh
Sum of electronic and zero-point Energies -2696.704894 Eh
Sum of electronic and thermal Energies -2696.666753 Eh
Sum of electronic and thermal Enthalpies -2696.665809 Eh
Sum of electronic and thermal Free Energies -2696.778429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0191 -1.0010 2.1827 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2190 -204.5249 -215.3618 17.7610 -7.7919 2.1231

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