GENERAL INFO

Title: 000009975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -445.453505401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0083 2.4111 0.0001 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1852 -49.3904 -54.9566 1.1710 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -445.453503654 Eh
Zero-point correction 0.121797 Eh
Thermal correction to Energy 0.129744 Eh
Thermal correction to Enthalpy 0.130688 Eh
Thermal correction to Gibbs Free Energy 0.089200 Eh
Sum of electronic and zero-point Energies -445.331706 Eh
Sum of electronic and thermal Energies -445.323759 Eh
Sum of electronic and thermal Enthalpies -445.322815 Eh
Sum of electronic and thermal Free Energies -445.364304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 2.3890 0.0001 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5917 -49.3277 -54.9566 1.3193 0.0001 0.0005

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