GENERAL INFO

Title: 000011404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 N 1 O 1
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: -696.996319758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2740 2.0044 4.2718 5.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9086 -91.2515 -93.3509 -3.0525 6.7541 -3.3040

JOB |

Energies

Energy Value Units
SCF Done: -696.996326326 Eh
Zero-point correction 0.278387 Eh
Thermal correction to Energy 0.294132 Eh
Thermal correction to Enthalpy 0.295076 Eh
Thermal correction to Gibbs Free Energy 0.233054 Eh
Sum of electronic and zero-point Energies -696.717940 Eh
Sum of electronic and thermal Energies -696.702195 Eh
Sum of electronic and thermal Enthalpies -696.701250 Eh
Sum of electronic and thermal Free Energies -696.763272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6094 -4.2319 1.4315 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1982 -91.6411 -90.6370 -7.4558 -3.3475 2.1670

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