GENERAL INFO

Title: 000064990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 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: -838.922916834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3005 -5.1388 1.3505 6.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6544 -85.1041 -99.8977 20.5694 4.2985 -8.0013

JOB |

Energies

Energy Value Units
SCF Done: -838.922958551 Eh
Zero-point correction 0.214766 Eh
Thermal correction to Energy 0.229481 Eh
Thermal correction to Enthalpy 0.230425 Eh
Thermal correction to Gibbs Free Energy 0.172687 Eh
Sum of electronic and zero-point Energies -838.708192 Eh
Sum of electronic and thermal Energies -838.693477 Eh
Sum of electronic and thermal Enthalpies -838.692533 Eh
Sum of electronic and thermal Free Energies -838.750271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8268 5.2356 1.9282 6.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4263 -90.0295 -98.4900 20.5617 -2.5290 7.9868

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