GENERAL INFO

Title: 000050834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1001.85429081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8980 3.6366 1.8250 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9861 -136.9418 -143.2923 -20.4847 -8.6489 1.2090

JOB |

Energies

Energy Value Units
SCF Done: -1001.85417608 Eh
Zero-point correction 0.479184 Eh
Thermal correction to Energy 0.504287 Eh
Thermal correction to Enthalpy 0.505231 Eh
Thermal correction to Gibbs Free Energy 0.423195 Eh
Sum of electronic and zero-point Energies -1001.374992 Eh
Sum of electronic and thermal Energies -1001.349889 Eh
Sum of electronic and thermal Enthalpies -1001.348945 Eh
Sum of electronic and thermal Free Energies -1001.430981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9916 -3.8446 -1.1049 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4251 -140.5116 -140.5740 -20.5420 -8.6652 4.5635

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