GENERAL INFO

Title: 000092100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -728.359214386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3012 -0.3666 1.0056 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6153 -80.3354 -81.8846 0.9163 -3.0098 3.7084

JOB |

Energies

Energy Value Units
SCF Done: -728.359234054 Eh
Zero-point correction 0.179985 Eh
Thermal correction to Energy 0.193621 Eh
Thermal correction to Enthalpy 0.194565 Eh
Thermal correction to Gibbs Free Energy 0.138487 Eh
Sum of electronic and zero-point Energies -728.179249 Eh
Sum of electronic and thermal Energies -728.165613 Eh
Sum of electronic and thermal Enthalpies -728.164669 Eh
Sum of electronic and thermal Free Energies -728.220747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -0.3105 0.8847 2.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3309 -80.6596 -81.8225 0.7095 -2.4467 3.8489

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