GENERAL INFO

Title: 000147044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.284355146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -1.9198 2.8853 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8625 -104.6656 -101.4179 -2.8244 10.1277 -0.3336

JOB |

Energies

Energy Value Units
SCF Done: -750.284328125 Eh
Zero-point correction 0.324947 Eh
Thermal correction to Energy 0.342174 Eh
Thermal correction to Enthalpy 0.343118 Eh
Thermal correction to Gibbs Free Energy 0.279043 Eh
Sum of electronic and zero-point Energies -749.959381 Eh
Sum of electronic and thermal Energies -749.942154 Eh
Sum of electronic and thermal Enthalpies -749.941210 Eh
Sum of electronic and thermal Free Energies -750.005286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 2.2165 -2.6664 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6759 -104.4020 -101.6571 4.3599 -10.0907 -0.7796

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