GENERAL INFO

Title: 000059101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 12 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: -1999.33171454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6755 3.1812 -1.2732 4.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2472 -167.1260 -165.1390 12.3888 -6.4191 -1.4734

JOB |

Energies

Energy Value Units
SCF Done: -1999.33172431 Eh
Zero-point correction 0.238001 Eh
Thermal correction to Energy 0.266957 Eh
Thermal correction to Enthalpy 0.267901 Eh
Thermal correction to Gibbs Free Energy 0.176470 Eh
Sum of electronic and zero-point Energies -1999.093723 Eh
Sum of electronic and thermal Energies -1999.064767 Eh
Sum of electronic and thermal Enthalpies -1999.063823 Eh
Sum of electronic and thermal Free Energies -1999.155254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9530 2.8959 1.3381 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1171 -163.8801 -166.0002 -9.5574 -7.3099 1.8963

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