GENERAL INFO

Title: 000096016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 F 1 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: -673.818547792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3947 4.1683 -0.0009 4.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6069 -83.2871 -88.4535 -0.6029 -0.0001 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -673.818547890 Eh
Zero-point correction 0.158180 Eh
Thermal correction to Energy 0.168817 Eh
Thermal correction to Enthalpy 0.169762 Eh
Thermal correction to Gibbs Free Energy 0.121643 Eh
Sum of electronic and zero-point Energies -673.660368 Eh
Sum of electronic and thermal Energies -673.649730 Eh
Sum of electronic and thermal Enthalpies -673.648786 Eh
Sum of electronic and thermal Free Energies -673.696905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3980 -4.1663 0.0009 4.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3063 -83.2250 -88.4535 0.3263 0.0004 0.0019

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