GENERAL INFO

Title: 000005723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 2 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: -996.926280118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7252 -0.8904 -0.2416 1.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6386 -95.7140 -108.8885 6.4231 -1.5450 2.9024

JOB |

Energies

Energy Value Units
SCF Done: -996.926292015 Eh
Zero-point correction 0.205187 Eh
Thermal correction to Energy 0.221496 Eh
Thermal correction to Enthalpy 0.222441 Eh
Thermal correction to Gibbs Free Energy 0.159367 Eh
Sum of electronic and zero-point Energies -996.721105 Eh
Sum of electronic and thermal Energies -996.704796 Eh
Sum of electronic and thermal Enthalpies -996.703851 Eh
Sum of electronic and thermal Free Energies -996.766925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -0.9380 0.1615 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2563 -96.2457 -109.1185 -8.0248 -3.3897 -3.5464

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