GENERAL INFO

Title: 000178278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.919026277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0919 0.1018 0.2987 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6231 -122.1349 -123.5109 -6.3967 1.7625 1.7640

JOB |

Energies

Energy Value Units
SCF Done: -921.919029872 Eh
Zero-point correction 0.386615 Eh
Thermal correction to Energy 0.408952 Eh
Thermal correction to Enthalpy 0.409896 Eh
Thermal correction to Gibbs Free Energy 0.332892 Eh
Sum of electronic and zero-point Energies -921.532415 Eh
Sum of electronic and thermal Energies -921.510078 Eh
Sum of electronic and thermal Enthalpies -921.509134 Eh
Sum of electronic and thermal Free Energies -921.586138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9478 1.0747 0.3098 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9463 -120.2048 -123.3066 -1.0136 -1.7441 -1.4073

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