GENERAL INFO

Title: 000027086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18760
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: -1001.83933097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 3.5850 0.0085 3.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2329 -143.1126 -143.9177 -16.3440 -9.9646 -0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1001.83928292 Eh
Zero-point correction 0.478450 Eh
Thermal correction to Energy 0.505027 Eh
Thermal correction to Enthalpy 0.505972 Eh
Thermal correction to Gibbs Free Energy 0.417859 Eh
Sum of electronic and zero-point Energies -1001.360833 Eh
Sum of electronic and thermal Energies -1001.334255 Eh
Sum of electronic and thermal Enthalpies -1001.333311 Eh
Sum of electronic and thermal Free Energies -1001.421424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8873 3.3898 0.6718 3.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1220 -145.8485 -141.4732 -11.5119 -15.4730 -0.3006

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