GENERAL INFO

Title: 000018343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15565
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: -933.945546319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7061 0.9762 1.1620 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4431 -98.0873 -98.3776 -13.7932 -4.5941 3.2607

JOB |

Energies

Energy Value Units
SCF Done: -933.945510373 Eh
Zero-point correction 0.206407 Eh
Thermal correction to Energy 0.221743 Eh
Thermal correction to Enthalpy 0.222687 Eh
Thermal correction to Gibbs Free Energy 0.163333 Eh
Sum of electronic and zero-point Energies -933.739104 Eh
Sum of electronic and thermal Energies -933.723767 Eh
Sum of electronic and thermal Enthalpies -933.722823 Eh
Sum of electronic and thermal Free Energies -933.782178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7050 0.8365 1.2664 3.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8132 -98.7892 -97.5239 -12.5442 -6.6411 3.1040

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