GENERAL INFO

Title: 000067657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 1 N 2 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: -934.608205147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4856 -3.6684 -1.8938 4.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3931 -98.9847 -107.3931 33.0155 -2.4800 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -934.608222995 Eh
Zero-point correction 0.197634 Eh
Thermal correction to Energy 0.213222 Eh
Thermal correction to Enthalpy 0.214166 Eh
Thermal correction to Gibbs Free Energy 0.153460 Eh
Sum of electronic and zero-point Energies -934.410589 Eh
Sum of electronic and thermal Energies -934.395001 Eh
Sum of electronic and thermal Enthalpies -934.394057 Eh
Sum of electronic and thermal Free Energies -934.454763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9719 3.5855 -2.3338 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4040 -107.3935 -108.3935 34.1553 -1.5533 1.8857

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