GENERAL INFO

Title: 000002577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -917.478498762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5643 -0.5709 -1.9364 4.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4409 -111.8091 -108.4995 -3.9922 -4.2211 3.3828

JOB |

Energies

Energy Value Units
SCF Done: -917.478500632 Eh
Zero-point correction 0.269572 Eh
Thermal correction to Energy 0.288033 Eh
Thermal correction to Enthalpy 0.288977 Eh
Thermal correction to Gibbs Free Energy 0.219697 Eh
Sum of electronic and zero-point Energies -917.208928 Eh
Sum of electronic and thermal Energies -917.190468 Eh
Sum of electronic and thermal Enthalpies -917.189524 Eh
Sum of electronic and thermal Free Energies -917.258803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5609 0.6786 1.9101 4.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8815 -111.7395 -108.5584 4.2766 4.3624 3.4616

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