GENERAL INFO

Title: 000097526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62988
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: -844.631322535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5217 -0.3492 1.1455 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8448 -115.1352 -104.7802 -3.9386 0.5759 2.8740

JOB |

Energies

Energy Value Units
SCF Done: -844.631202934 Eh
Zero-point correction 0.309992 Eh
Thermal correction to Energy 0.327312 Eh
Thermal correction to Enthalpy 0.328256 Eh
Thermal correction to Gibbs Free Energy 0.263806 Eh
Sum of electronic and zero-point Energies -844.321211 Eh
Sum of electronic and thermal Energies -844.303891 Eh
Sum of electronic and thermal Enthalpies -844.302947 Eh
Sum of electronic and thermal Free Energies -844.367396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5430 0.0339 -1.1697 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9741 -112.8927 -106.9561 3.5145 -1.9591 5.1548

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