GENERAL INFO

Title: 000009644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 7 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: -1079.89379413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8618 -1.6491 -1.2413 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4425 -85.8486 -91.4522 2.8797 1.4328 1.4462

JOB |

Energies

Energy Value Units
SCF Done: -1079.89377399 Eh
Zero-point correction 0.112692 Eh
Thermal correction to Energy 0.128565 Eh
Thermal correction to Enthalpy 0.129510 Eh
Thermal correction to Gibbs Free Energy 0.066282 Eh
Sum of electronic and zero-point Energies -1079.781082 Eh
Sum of electronic and thermal Energies -1079.765209 Eh
Sum of electronic and thermal Enthalpies -1079.764264 Eh
Sum of electronic and thermal Free Energies -1079.827492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8652 -2.0219 -0.3814 4.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6642 -86.1400 -91.1829 3.1214 0.6313 -1.7691

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