GENERAL INFO

Title: 000125172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 2 O 8
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: -1236.62421349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7539 1.9769 -0.3289 9.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8859 -144.2822 -125.2943 -25.4615 -2.1112 -4.9666

JOB |

Energies

Energy Value Units
SCF Done: -1236.62416950 Eh
Zero-point correction 0.249027 Eh
Thermal correction to Energy 0.270646 Eh
Thermal correction to Enthalpy 0.271590 Eh
Thermal correction to Gibbs Free Energy 0.196482 Eh
Sum of electronic and zero-point Energies -1236.375143 Eh
Sum of electronic and thermal Energies -1236.353523 Eh
Sum of electronic and thermal Enthalpies -1236.352579 Eh
Sum of electronic and thermal Free Energies -1236.427687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8071 -1.7199 -0.1401 9.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1427 -143.1577 -125.4096 26.5173 1.1973 -5.9774

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