GENERAL INFO

Title: 000039650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -999.427773071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -2.7219 0.7424 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2955 -136.2469 -144.9850 8.7642 1.4503 5.5532

JOB |

Energies

Energy Value Units
SCF Done: -999.427694787 Eh
Zero-point correction 0.435313 Eh
Thermal correction to Energy 0.459141 Eh
Thermal correction to Enthalpy 0.460086 Eh
Thermal correction to Gibbs Free Energy 0.379356 Eh
Sum of electronic and zero-point Energies -998.992382 Eh
Sum of electronic and thermal Energies -998.968553 Eh
Sum of electronic and thermal Enthalpies -998.967609 Eh
Sum of electronic and thermal Free Energies -999.048339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2295 2.9126 0.8561 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5387 -138.5357 -145.6032 6.5111 -1.7987 -5.1999

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