GENERAL INFO

Title: 000150851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99684
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: -933.925641467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8747 -5.0327 -2.7430 6.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7046 -99.6549 -99.3526 20.1740 14.1791 2.2485

JOB |

Energies

Energy Value Units
SCF Done: -933.925692331 Eh
Zero-point correction 0.205474 Eh
Thermal correction to Energy 0.221564 Eh
Thermal correction to Enthalpy 0.222508 Eh
Thermal correction to Gibbs Free Energy 0.160819 Eh
Sum of electronic and zero-point Energies -933.720219 Eh
Sum of electronic and thermal Energies -933.704129 Eh
Sum of electronic and thermal Enthalpies -933.703184 Eh
Sum of electronic and thermal Free Energies -933.764874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 4.7158 3.2058 6.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6408 -101.2782 -98.2593 -18.9007 -14.3087 2.1728

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