GENERAL INFO

Title: 000239310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34N2O
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: -927.889475086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6782 1.8018 -0.5561 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1167 -132.3216 -136.4804 2.1059 3.5856 0.2965

JOB |

Energies

Energy Value Units
SCF Done: -927.889373335 Eh
Zero-point correction 0.504670 Eh
Thermal correction to Energy 0.526043 Eh
Thermal correction to Enthalpy 0.526987 Eh
Thermal correction to Gibbs Free Energy 0.453247 Eh
Sum of electronic and zero-point Energies -927.384703 Eh
Sum of electronic and thermal Energies -927.363331 Eh
Sum of electronic and thermal Enthalpies -927.362386 Eh
Sum of electronic and thermal Free Energies -927.436127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3349 2.2625 -0.3989 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2609 -133.1721 -136.6617 2.0266 3.5861 -0.1996

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