GENERAL INFO

Title: 000077663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 1 N 2 O 4
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: -1009.75498742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7234 -6.8461 -0.5029 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4817 -103.6174 -117.7439 11.8848 1.7619 2.9342

JOB |

Energies

Energy Value Units
SCF Done: -1009.75499869 Eh
Zero-point correction 0.200878 Eh
Thermal correction to Energy 0.217388 Eh
Thermal correction to Enthalpy 0.218333 Eh
Thermal correction to Gibbs Free Energy 0.154397 Eh
Sum of electronic and zero-point Energies -1009.554121 Eh
Sum of electronic and thermal Energies -1009.537610 Eh
Sum of electronic and thermal Enthalpies -1009.536666 Eh
Sum of electronic and thermal Free Energies -1009.600602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7408 6.8487 0.2253 8.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4602 -102.8380 -117.8787 -11.5255 -0.8019 2.7557

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