GENERAL INFO

Title: 000126173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 1 O 3
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: -766.383833720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8585 -0.5473 -0.7796 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6171 -79.2699 -87.9781 -1.2267 2.6403 1.1703

JOB |

Energies

Energy Value Units
SCF Done: -766.383875925 Eh
Zero-point correction 0.184378 Eh
Thermal correction to Energy 0.199020 Eh
Thermal correction to Enthalpy 0.199964 Eh
Thermal correction to Gibbs Free Energy 0.141683 Eh
Sum of electronic and zero-point Energies -766.199498 Eh
Sum of electronic and thermal Energies -766.184856 Eh
Sum of electronic and thermal Enthalpies -766.183912 Eh
Sum of electronic and thermal Free Energies -766.242193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8061 -1.1445 -0.3226 4.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9683 -87.3914 -79.3501 -2.9850 1.1481 1.5869

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