GENERAL INFO

Title: 000027078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18878
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: -1001.83923397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5079 -2.8174 0.1283 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4983 -144.5678 -140.2187 -6.6255 10.1272 3.5932

JOB |

Energies

Energy Value Units
SCF Done: -1001.83899924 Eh
Zero-point correction 0.478912 Eh
Thermal correction to Energy 0.503820 Eh
Thermal correction to Enthalpy 0.504764 Eh
Thermal correction to Gibbs Free Energy 0.421703 Eh
Sum of electronic and zero-point Energies -1001.360087 Eh
Sum of electronic and thermal Energies -1001.335179 Eh
Sum of electronic and thermal Enthalpies -1001.334235 Eh
Sum of electronic and thermal Free Energies -1001.417296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7705 2.3084 1.1133 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3922 -141.7587 -143.9723 0.9661 -10.5077 -5.4344

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