GENERAL INFO

Title: 000071076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 2 O 3
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: -824.145322429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 1.8453 0.3527 1.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8888 -97.1886 -99.7445 -14.1323 -3.3714 4.5545

JOB |

Energies

Energy Value Units
SCF Done: -824.145293793 Eh
Zero-point correction 0.248373 Eh
Thermal correction to Energy 0.265001 Eh
Thermal correction to Enthalpy 0.265945 Eh
Thermal correction to Gibbs Free Energy 0.202516 Eh
Sum of electronic and zero-point Energies -823.896921 Eh
Sum of electronic and thermal Energies -823.880293 Eh
Sum of electronic and thermal Enthalpies -823.879349 Eh
Sum of electronic and thermal Free Energies -823.942778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2847 -1.8635 -0.2503 1.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9829 -96.3289 -100.5005 14.1493 3.0792 3.6067

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