GENERAL INFO

Title: 000068017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40743
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: -499.504768477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3890 0.2138 0.0000 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0897 -48.4233 -60.3563 5.0802 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -499.504768409 Eh
Zero-point correction 0.114752 Eh
Thermal correction to Energy 0.123424 Eh
Thermal correction to Enthalpy 0.124368 Eh
Thermal correction to Gibbs Free Energy 0.080873 Eh
Sum of electronic and zero-point Energies -499.390016 Eh
Sum of electronic and thermal Energies -499.381345 Eh
Sum of electronic and thermal Enthalpies -499.380401 Eh
Sum of electronic and thermal Free Energies -499.423895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 0.2145 0.0000 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2172 -48.4250 -60.3563 5.0851 0.0011 0.0002

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