GENERAL INFO

Title: 000117666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 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: -750.140607322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4746 4.1465 -0.0009 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9946 -92.1570 -85.6557 8.3106 -0.0032 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -750.140607224 Eh
Zero-point correction 0.182256 Eh
Thermal correction to Energy 0.194668 Eh
Thermal correction to Enthalpy 0.195612 Eh
Thermal correction to Gibbs Free Energy 0.142625 Eh
Sum of electronic and zero-point Energies -749.958351 Eh
Sum of electronic and thermal Energies -749.945940 Eh
Sum of electronic and thermal Enthalpies -749.944995 Eh
Sum of electronic and thermal Free Energies -749.997982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4729 -4.1475 -0.0007 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9813 -92.4740 -85.6557 -8.2286 0.0000 -0.0072

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