GENERAL INFO

Title: 000042079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26990
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: -730.435967179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5686 -2.7398 -2.2434 3.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6834 -99.3070 -105.8192 -5.2507 -3.0858 2.2070

JOB |

Energies

Energy Value Units
SCF Done: -730.435917027 Eh
Zero-point correction 0.334662 Eh
Thermal correction to Energy 0.352870 Eh
Thermal correction to Enthalpy 0.353814 Eh
Thermal correction to Gibbs Free Energy 0.285956 Eh
Sum of electronic and zero-point Energies -730.101255 Eh
Sum of electronic and thermal Energies -730.083048 Eh
Sum of electronic and thermal Enthalpies -730.082103 Eh
Sum of electronic and thermal Free Energies -730.149961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6740 -2.8611 -2.0546 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5315 -99.0160 -106.3006 -4.7971 -2.2620 1.6395

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