GENERAL INFO

Title: 000060799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -952.089871163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3323 4.5849 4.7391 6.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5130 -101.4555 -106.1132 11.5261 6.7938 5.9245

JOB |

Energies

Energy Value Units
SCF Done: -952.089839045 Eh
Zero-point correction 0.222115 Eh
Thermal correction to Energy 0.239470 Eh
Thermal correction to Enthalpy 0.240414 Eh
Thermal correction to Gibbs Free Energy 0.176304 Eh
Sum of electronic and zero-point Energies -951.867724 Eh
Sum of electronic and thermal Energies -951.850369 Eh
Sum of electronic and thermal Enthalpies -951.849425 Eh
Sum of electronic and thermal Free Energies -951.913535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 -4.7158 4.6134 6.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6154 -100.6465 -107.4904 12.7577 -6.2442 -5.1767

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