GENERAL INFO

Title: 000059255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -977.184612159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 4.5612 1.9918 5.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0616 -145.6208 -135.5227 -2.1889 6.0670 -1.1172

JOB |

Energies

Energy Value Units
SCF Done: -977.184554481 Eh
Zero-point correction 0.403262 Eh
Thermal correction to Energy 0.426727 Eh
Thermal correction to Enthalpy 0.427671 Eh
Thermal correction to Gibbs Free Energy 0.346576 Eh
Sum of electronic and zero-point Energies -976.781293 Eh
Sum of electronic and thermal Energies -976.757828 Eh
Sum of electronic and thermal Enthalpies -976.756883 Eh
Sum of electronic and thermal Free Energies -976.837978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0407 4.8542 -1.2423 5.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7945 -147.3012 -136.3322 -0.5293 0.8808 0.1787

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