GENERAL INFO

Title: 000192106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114737
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: -997.049371515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2626 5.3748 1.0100 6.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6463 -147.1105 -128.3412 -28.7468 -6.9504 -6.4419

JOB |

Energies

Energy Value Units
SCF Done: -997.049361928 Eh
Zero-point correction 0.394654 Eh
Thermal correction to Energy 0.415296 Eh
Thermal correction to Enthalpy 0.416240 Eh
Thermal correction to Gibbs Free Energy 0.344225 Eh
Sum of electronic and zero-point Energies -996.654708 Eh
Sum of electronic and thermal Energies -996.634066 Eh
Sum of electronic and thermal Enthalpies -996.633122 Eh
Sum of electronic and thermal Free Energies -996.705137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2254 4.6862 2.8614 6.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4577 -140.5868 -135.5471 -23.7967 -16.7289 -11.5460

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