GENERAL INFO

Title: 000003159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2108
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: -933.942252521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9445 -0.3844 0.6234 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4500 -103.4715 -98.3615 -10.5656 0.9080 2.4737

JOB |

Energies

Energy Value Units
SCF Done: -933.942236177 Eh
Zero-point correction 0.206059 Eh
Thermal correction to Energy 0.221719 Eh
Thermal correction to Enthalpy 0.222663 Eh
Thermal correction to Gibbs Free Energy 0.162862 Eh
Sum of electronic and zero-point Energies -933.736177 Eh
Sum of electronic and thermal Energies -933.720517 Eh
Sum of electronic and thermal Enthalpies -933.719573 Eh
Sum of electronic and thermal Free Energies -933.779374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9671 -0.0669 -0.5942 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5970 -101.3175 -99.5122 9.5332 3.0323 -2.9411

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