GENERAL INFO

Title: 000092924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 3 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: -953.296285730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 -3.8406 4.0876 5.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1693 -107.3962 -104.8951 10.0015 12.5076 -5.7772

JOB |

Energies

Energy Value Units
SCF Done: -953.296206198 Eh
Zero-point correction 0.244823 Eh
Thermal correction to Energy 0.261977 Eh
Thermal correction to Enthalpy 0.262921 Eh
Thermal correction to Gibbs Free Energy 0.199579 Eh
Sum of electronic and zero-point Energies -953.051383 Eh
Sum of electronic and thermal Energies -953.034229 Eh
Sum of electronic and thermal Enthalpies -953.033285 Eh
Sum of electronic and thermal Free Energies -953.096627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 3.4100 4.4542 5.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4803 -110.5388 -104.0414 9.7485 -10.5540 5.9242

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