GENERAL INFO

Title: 000037140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 7 O 1
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: -1195.02803290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7532 1.7927 -0.7015 4.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9509 -107.1805 -109.5677 -2.5309 -1.7119 -0.8201

JOB |

Energies

Energy Value Units
SCF Done: -1195.02804272 Eh
Zero-point correction 0.138150 Eh
Thermal correction to Energy 0.155385 Eh
Thermal correction to Enthalpy 0.156329 Eh
Thermal correction to Gibbs Free Energy 0.090035 Eh
Sum of electronic and zero-point Energies -1194.889892 Eh
Sum of electronic and thermal Energies -1194.872658 Eh
Sum of electronic and thermal Enthalpies -1194.871713 Eh
Sum of electronic and thermal Free Energies -1194.938008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5739 -1.8487 -1.2651 4.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9304 -108.3498 -108.8017 -3.4496 1.0879 1.2669

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