GENERAL INFO

Title: 000215420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O
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: -978.409274051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2721 -0.8954 -0.1003 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5719 -132.2056 -138.8703 -22.1108 -14.5501 1.9701

JOB |

Energies

Energy Value Units
SCF Done: -978.409203481 Eh
Zero-point correction 0.429256 Eh
Thermal correction to Energy 0.451844 Eh
Thermal correction to Enthalpy 0.452788 Eh
Thermal correction to Gibbs Free Energy 0.373276 Eh
Sum of electronic and zero-point Energies -977.979947 Eh
Sum of electronic and thermal Energies -977.957360 Eh
Sum of electronic and thermal Enthalpies -977.956416 Eh
Sum of electronic and thermal Free Energies -978.035928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2395 1.0308 0.1546 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7329 -134.1142 -138.0322 20.5581 16.3845 2.3291

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