GENERAL INFO

Title: 000072762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45679
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: -783.428687404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9252 1.0684 0.0064 4.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6365 -78.6137 -94.2229 -4.2497 0.0194 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -783.428686578 Eh
Zero-point correction 0.181429 Eh
Thermal correction to Energy 0.194778 Eh
Thermal correction to Enthalpy 0.195723 Eh
Thermal correction to Gibbs Free Energy 0.140343 Eh
Sum of electronic and zero-point Energies -783.247258 Eh
Sum of electronic and thermal Energies -783.233908 Eh
Sum of electronic and thermal Enthalpies -783.232964 Eh
Sum of electronic and thermal Free Energies -783.288343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8986 1.1612 0.0048 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1553 -78.3688 -94.2230 -4.1441 0.0183 -0.0091

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