GENERAL INFO

Title: 000064529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 1
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: -923.115454989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 1.3286 -2.8059 3.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6611 -136.1650 -133.9227 -9.1359 1.6528 -0.8668

JOB |

Energies

Energy Value Units
SCF Done: -923.115517620 Eh
Zero-point correction 0.414856 Eh
Thermal correction to Energy 0.434105 Eh
Thermal correction to Enthalpy 0.435049 Eh
Thermal correction to Gibbs Free Energy 0.368602 Eh
Sum of electronic and zero-point Energies -922.700662 Eh
Sum of electronic and thermal Energies -922.681412 Eh
Sum of electronic and thermal Enthalpies -922.680468 Eh
Sum of electronic and thermal Free Energies -922.746915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -1.3321 -2.8076 3.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6865 -136.3406 -133.9432 -9.1260 -2.1074 0.8650

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