GENERAL INFO

Title: 000142887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -597.900467146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 1.7114 2.5680 3.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1898 -59.5649 -70.5350 -0.8489 -4.4235 -1.9871

JOB |

Energies

Energy Value Units
SCF Done: -597.900471367 Eh
Zero-point correction 0.158082 Eh
Thermal correction to Energy 0.169584 Eh
Thermal correction to Enthalpy 0.170528 Eh
Thermal correction to Gibbs Free Energy 0.120734 Eh
Sum of electronic and zero-point Energies -597.742390 Eh
Sum of electronic and thermal Energies -597.730887 Eh
Sum of electronic and thermal Enthalpies -597.729943 Eh
Sum of electronic and thermal Free Energies -597.779738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 -1.8530 2.4101 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9357 -59.4451 -72.0095 0.7162 5.4778 1.8936

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