GENERAL INFO

Title: 000148248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 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: -613.914457373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3119 -3.2820 1.7184 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5773 -66.9249 -68.9093 5.8837 -3.5969 -1.9078

JOB |

Energies

Energy Value Units
SCF Done: -613.914449019 Eh
Zero-point correction 0.145887 Eh
Thermal correction to Energy 0.157254 Eh
Thermal correction to Enthalpy 0.158198 Eh
Thermal correction to Gibbs Free Energy 0.108220 Eh
Sum of electronic and zero-point Energies -613.768562 Eh
Sum of electronic and thermal Energies -613.757195 Eh
Sum of electronic and thermal Enthalpies -613.756251 Eh
Sum of electronic and thermal Free Energies -613.806229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3009 3.2084 1.8657 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9509 -66.9764 -68.9177 5.4621 3.6559 1.8743

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