GENERAL INFO

Title: 000071430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -912.800897557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1088 4.0675 -2.4521 7.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0666 -100.8314 -95.7517 9.6741 6.5461 0.4638

JOB |

Energies

Energy Value Units
SCF Done: -912.800924741 Eh
Zero-point correction 0.195067 Eh
Thermal correction to Energy 0.209899 Eh
Thermal correction to Enthalpy 0.210844 Eh
Thermal correction to Gibbs Free Energy 0.152491 Eh
Sum of electronic and zero-point Energies -912.605857 Eh
Sum of electronic and thermal Energies -912.591025 Eh
Sum of electronic and thermal Enthalpies -912.590081 Eh
Sum of electronic and thermal Free Energies -912.648433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3419 -3.7095 -2.4262 7.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5300 -101.5164 -95.4999 10.4686 -6.0282 -0.4459

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