GENERAL INFO

Title: 000053940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.425443786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 -2.6087 1.3050 3.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2185 -105.5053 -103.3066 -3.9637 4.1194 5.1424

JOB |

Energies

Energy Value Units
SCF Done: -730.425444338 Eh
Zero-point correction 0.334217 Eh
Thermal correction to Energy 0.353179 Eh
Thermal correction to Enthalpy 0.354123 Eh
Thermal correction to Gibbs Free Energy 0.286337 Eh
Sum of electronic and zero-point Energies -730.091228 Eh
Sum of electronic and thermal Energies -730.072265 Eh
Sum of electronic and thermal Enthalpies -730.071321 Eh
Sum of electronic and thermal Free Energies -730.139107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1861 -2.6085 0.1588 3.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6286 -107.0436 -99.8510 -6.2131 2.3943 2.0620

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