GENERAL INFO

Title: 000110068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89136
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: -750.118685459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 0.6900 0.5323 1.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1785 -109.2834 -87.6531 -9.7636 -1.6850 1.3912

JOB |

Energies

Energy Value Units
SCF Done: -750.118673568 Eh
Zero-point correction 0.181855 Eh
Thermal correction to Energy 0.195103 Eh
Thermal correction to Enthalpy 0.196048 Eh
Thermal correction to Gibbs Free Energy 0.140157 Eh
Sum of electronic and zero-point Energies -749.936818 Eh
Sum of electronic and thermal Energies -749.923570 Eh
Sum of electronic and thermal Enthalpies -749.922626 Eh
Sum of electronic and thermal Free Energies -749.978516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5503 -0.4725 0.6908 1.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9138 -109.3678 -88.9671 -5.7091 3.3372 5.2652

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