GENERAL INFO

Title: 000130583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 2 N 2 O 5
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: -1110.38708561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8522 0.2787 -4.0404 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6814 -122.3497 -114.2124 -4.0564 -14.4476 -6.3571

JOB |

Energies

Energy Value Units
SCF Done: -1110.38702706 Eh
Zero-point correction 0.230867 Eh
Thermal correction to Energy 0.249879 Eh
Thermal correction to Enthalpy 0.250824 Eh
Thermal correction to Gibbs Free Energy 0.181815 Eh
Sum of electronic and zero-point Energies -1110.156160 Eh
Sum of electronic and thermal Energies -1110.137148 Eh
Sum of electronic and thermal Enthalpies -1110.136204 Eh
Sum of electronic and thermal Free Energies -1110.205212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7986 -0.6456 4.0502 5.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7756 -124.3006 -114.3291 5.0020 12.8185 -7.3030

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