GENERAL INFO

Title: 000072764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 1 N 2 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: -783.434083896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 2.3195 0.0040 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5671 -76.3576 -94.1548 3.7295 -0.0160 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -783.434081217 Eh
Zero-point correction 0.181443 Eh
Thermal correction to Energy 0.194792 Eh
Thermal correction to Enthalpy 0.195736 Eh
Thermal correction to Gibbs Free Energy 0.140409 Eh
Sum of electronic and zero-point Energies -783.252639 Eh
Sum of electronic and thermal Energies -783.239289 Eh
Sum of electronic and thermal Enthalpies -783.238345 Eh
Sum of electronic and thermal Free Energies -783.293673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -2.3128 0.0033 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3951 -76.2494 -94.1547 4.0322 0.0128 -0.0051

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