GENERAL INFO

Title: 000068000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 N 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: -499.583031321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9505 -5.4509 -0.0239 5.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0190 -55.7097 -60.2925 -5.4225 -0.0977 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -499.583043184 Eh
Zero-point correction 0.116823 Eh
Thermal correction to Energy 0.124448 Eh
Thermal correction to Enthalpy 0.125393 Eh
Thermal correction to Gibbs Free Energy 0.084477 Eh
Sum of electronic and zero-point Energies -499.466220 Eh
Sum of electronic and thermal Energies -499.458595 Eh
Sum of electronic and thermal Enthalpies -499.457651 Eh
Sum of electronic and thermal Free Energies -499.498567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1042 5.4218 0.0269 5.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7902 -55.9377 -60.2926 5.1071 0.1031 -0.0118

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