GENERAL INFO

Title: 000060750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 2 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: -1013.22431263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3561 4.1122 -4.3196 6.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0327 -107.4205 -112.9679 -20.9081 12.4475 -6.6764

JOB |

Energies

Energy Value Units
SCF Done: -1013.22428946 Eh
Zero-point correction 0.209420 Eh
Thermal correction to Energy 0.226429 Eh
Thermal correction to Enthalpy 0.227373 Eh
Thermal correction to Gibbs Free Energy 0.163615 Eh
Sum of electronic and zero-point Energies -1013.014869 Eh
Sum of electronic and thermal Energies -1012.997861 Eh
Sum of electronic and thermal Enthalpies -1012.996917 Eh
Sum of electronic and thermal Free Energies -1013.060675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3482 2.3540 -5.4834 6.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5359 -113.0624 -108.7458 -15.1061 19.3299 -6.1445

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