GENERAL INFO

Title: 000067682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 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: -721.113560647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2866 -0.7376 -0.0008 0.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8993 -62.8592 -76.5198 -7.5928 -0.0145 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -721.113556251 Eh
Zero-point correction 0.138248 Eh
Thermal correction to Energy 0.149219 Eh
Thermal correction to Enthalpy 0.150163 Eh
Thermal correction to Gibbs Free Energy 0.100984 Eh
Sum of electronic and zero-point Energies -720.975308 Eh
Sum of electronic and thermal Energies -720.964338 Eh
Sum of electronic and thermal Enthalpies -720.963394 Eh
Sum of electronic and thermal Free Energies -721.012572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2757 0.7417 -0.0004 0.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6149 -62.9733 -76.5197 -7.9584 0.0017 0.0002

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