GENERAL INFO

Title: 000003363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 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: -933.928127499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5988 -2.8053 0.6600 6.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9374 -110.0290 -104.3156 -1.9903 8.5238 -1.8112

JOB |

Energies

Energy Value Units
SCF Done: -933.928076584 Eh
Zero-point correction 0.206067 Eh
Thermal correction to Energy 0.222158 Eh
Thermal correction to Enthalpy 0.223102 Eh
Thermal correction to Gibbs Free Energy 0.160336 Eh
Sum of electronic and zero-point Energies -933.722009 Eh
Sum of electronic and thermal Energies -933.705919 Eh
Sum of electronic and thermal Enthalpies -933.704975 Eh
Sum of electronic and thermal Free Energies -933.767741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5842 2.6483 1.2059 6.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3072 -110.3378 -103.6574 -0.3288 -8.6063 0.7643

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