GENERAL INFO

Title: 000034003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -843.586629893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 -1.2362 -2.1317 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3309 -102.3809 -118.4865 2.6135 3.3887 1.6315

JOB |

Energies

Energy Value Units
SCF Done: -843.586605982 Eh
Zero-point correction 0.344766 Eh
Thermal correction to Energy 0.365132 Eh
Thermal correction to Enthalpy 0.366076 Eh
Thermal correction to Gibbs Free Energy 0.293922 Eh
Sum of electronic and zero-point Energies -843.241840 Eh
Sum of electronic and thermal Energies -843.221474 Eh
Sum of electronic and thermal Enthalpies -843.220530 Eh
Sum of electronic and thermal Free Energies -843.292684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 -1.9259 1.6077 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3924 -102.6377 -116.3572 -3.4575 3.9477 3.0739

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