GENERAL INFO

Title: 000059063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 F 6 N 1 O 2
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: -1231.06468450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3363 -1.8208 -1.0100 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3839 -124.3927 -111.3310 7.7987 2.8113 -8.1469

JOB |

Energies

Energy Value Units
SCF Done: -1231.06468194 Eh
Zero-point correction 0.255247 Eh
Thermal correction to Energy 0.277015 Eh
Thermal correction to Enthalpy 0.277959 Eh
Thermal correction to Gibbs Free Energy 0.203685 Eh
Sum of electronic and zero-point Energies -1230.809435 Eh
Sum of electronic and thermal Energies -1230.787667 Eh
Sum of electronic and thermal Enthalpies -1230.786722 Eh
Sum of electronic and thermal Free Energies -1230.860997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3561 1.8037 0.9539 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6798 -124.2878 -111.0839 -7.8193 -2.1283 -7.8507

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