GENERAL INFO

Title: 000202380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121322
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: -1000.63518139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 5.9609 -2.3590 6.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6522 -137.3431 -143.7358 8.9192 -1.0967 3.9224

JOB |

Energies

Energy Value Units
SCF Done: -1000.63509100 Eh
Zero-point correction 0.460018 Eh
Thermal correction to Energy 0.483880 Eh
Thermal correction to Enthalpy 0.484824 Eh
Thermal correction to Gibbs Free Energy 0.402988 Eh
Sum of electronic and zero-point Energies -1000.175073 Eh
Sum of electronic and thermal Energies -1000.151211 Eh
Sum of electronic and thermal Enthalpies -1000.150267 Eh
Sum of electronic and thermal Free Energies -1000.232103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7475 4.8544 3.8468 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0573 -142.0247 -145.9067 -2.7812 -2.0784 -3.8808

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