GENERAL INFO

Title: 000135490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -819.545773392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9528 1.5070 0.5192 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3133 -89.7789 -85.3552 16.2621 2.4060 2.9753

JOB |

Energies

Energy Value Units
SCF Done: -819.545799063 Eh
Zero-point correction 0.175377 Eh
Thermal correction to Energy 0.188193 Eh
Thermal correction to Enthalpy 0.189137 Eh
Thermal correction to Gibbs Free Energy 0.135706 Eh
Sum of electronic and zero-point Energies -819.370422 Eh
Sum of electronic and thermal Energies -819.357607 Eh
Sum of electronic and thermal Enthalpies -819.356662 Eh
Sum of electronic and thermal Free Energies -819.410093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8392 -1.6620 0.8164 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0358 -88.6968 -84.3859 13.7870 -5.6494 -2.0953

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