GENERAL INFO

Title: 000097564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 F 1 N 3 O 2
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: -844.631644818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3067 -2.1147 -0.7731 3.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1169 -114.1989 -104.5405 9.7961 0.2541 1.2744

JOB |

Energies

Energy Value Units
SCF Done: -844.631590034 Eh
Zero-point correction 0.309318 Eh
Thermal correction to Energy 0.327501 Eh
Thermal correction to Enthalpy 0.328445 Eh
Thermal correction to Gibbs Free Energy 0.261664 Eh
Sum of electronic and zero-point Energies -844.322272 Eh
Sum of electronic and thermal Energies -844.304089 Eh
Sum of electronic and thermal Enthalpies -844.303145 Eh
Sum of electronic and thermal Free Energies -844.369926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2963 -1.9615 -1.1286 3.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1268 -114.5215 -104.2755 9.3735 2.1692 -0.4203

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