GENERAL INFO

Title: 000015175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -997.052184162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4338 0.6446 -2.4015 5.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8640 -135.4178 -130.9440 -3.4160 0.1305 6.1804

JOB |

Energies

Energy Value Units
SCF Done: -997.052137237 Eh
Zero-point correction 0.394999 Eh
Thermal correction to Energy 0.415276 Eh
Thermal correction to Enthalpy 0.416220 Eh
Thermal correction to Gibbs Free Energy 0.346191 Eh
Sum of electronic and zero-point Energies -996.657138 Eh
Sum of electronic and thermal Energies -996.636861 Eh
Sum of electronic and thermal Enthalpies -996.635917 Eh
Sum of electronic and thermal Free Energies -996.705946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3194 -0.9594 2.5011 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6396 -135.9678 -130.0973 3.8418 0.1055 5.4746

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