GENERAL INFO

Title: 000184848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1000.64117107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 1.9720 -0.7560 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7728 -136.3532 -138.6111 5.0052 0.3033 -3.0774

JOB |

Energies

Energy Value Units
SCF Done: -1000.64113796 Eh
Zero-point correction 0.460246 Eh
Thermal correction to Energy 0.483726 Eh
Thermal correction to Enthalpy 0.484670 Eh
Thermal correction to Gibbs Free Energy 0.403867 Eh
Sum of electronic and zero-point Energies -1000.180892 Eh
Sum of electronic and thermal Energies -1000.157412 Eh
Sum of electronic and thermal Enthalpies -1000.156468 Eh
Sum of electronic and thermal Free Energies -1000.237271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 -2.0929 0.5856 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5143 -136.7486 -139.1017 -4.2325 -0.8696 -2.8200

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