GENERAL INFO

Title: 000178083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 N 2 O 9
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: -1428.39627903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2805 3.9933 0.3969 5.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0773 -152.5593 -159.4543 -25.9005 15.2875 -18.2929

JOB |

Energies

Energy Value Units
SCF Done: -1428.39621533 Eh
Zero-point correction 0.316393 Eh
Thermal correction to Energy 0.342252 Eh
Thermal correction to Enthalpy 0.343196 Eh
Thermal correction to Gibbs Free Energy 0.256193 Eh
Sum of electronic and zero-point Energies -1428.079823 Eh
Sum of electronic and thermal Energies -1428.053963 Eh
Sum of electronic and thermal Enthalpies -1428.053019 Eh
Sum of electronic and thermal Free Energies -1428.140022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5609 -4.4891 0.3947 5.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2646 -166.5994 -155.0684 22.8867 -22.2277 -13.7913

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