GENERAL INFO

Title: 000162904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 1 N 1 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: -729.353421582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 -2.1313 1.5427 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2272 -92.1906 -88.8759 1.0100 -7.2951 -8.8384

JOB |

Energies

Energy Value Units
SCF Done: -729.353412682 Eh
Zero-point correction 0.188176 Eh
Thermal correction to Energy 0.201522 Eh
Thermal correction to Enthalpy 0.202466 Eh
Thermal correction to Gibbs Free Energy 0.145192 Eh
Sum of electronic and zero-point Energies -729.165237 Eh
Sum of electronic and thermal Energies -729.151890 Eh
Sum of electronic and thermal Enthalpies -729.150946 Eh
Sum of electronic and thermal Free Energies -729.208220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 -1.9575 -1.7593 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9400 -93.9399 -87.1464 -0.5959 -7.2762 8.4574

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