GENERAL INFO

Title: 000125802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -960.018437777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5440 0.1521 0.5526 2.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7187 -123.1777 -107.5748 -6.1391 -15.0612 -6.8954

JOB |

Energies

Energy Value Units
SCF Done: -960.018478432 Eh
Zero-point correction 0.347993 Eh
Thermal correction to Energy 0.370351 Eh
Thermal correction to Enthalpy 0.371295 Eh
Thermal correction to Gibbs Free Energy 0.294606 Eh
Sum of electronic and zero-point Energies -959.670486 Eh
Sum of electronic and thermal Energies -959.648127 Eh
Sum of electronic and thermal Enthalpies -959.647183 Eh
Sum of electronic and thermal Free Energies -959.723872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5612 -0.4009 -0.2776 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9879 -106.5235 -123.1356 -15.8902 -4.4760 -8.1296

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