GENERAL INFO

Title: 000005790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2526
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: -933.925542652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9198 0.5021 4.1049 7.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2838 -96.5715 -97.4815 -8.3911 13.1190 -3.6058

JOB |

Energies

Energy Value Units
SCF Done: -933.925488002 Eh
Zero-point correction 0.206022 Eh
Thermal correction to Energy 0.221771 Eh
Thermal correction to Enthalpy 0.222716 Eh
Thermal correction to Gibbs Free Energy 0.162565 Eh
Sum of electronic and zero-point Energies -933.719466 Eh
Sum of electronic and thermal Energies -933.703717 Eh
Sum of electronic and thermal Enthalpies -933.702772 Eh
Sum of electronic and thermal Free Energies -933.762923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9878 -0.2871 4.0263 7.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9365 -96.0249 -96.8755 -4.1790 -12.8415 4.8356

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