GENERAL INFO

Title: 000210154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122537
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: -997.058796961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5798 5.1547 0.4724 6.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1256 -149.3204 -136.1807 4.0750 -0.6304 -6.9797

JOB |

Energies

Energy Value Units
SCF Done: -997.058756903 Eh
Zero-point correction 0.390364 Eh
Thermal correction to Energy 0.413507 Eh
Thermal correction to Enthalpy 0.414452 Eh
Thermal correction to Gibbs Free Energy 0.335367 Eh
Sum of electronic and zero-point Energies -996.668393 Eh
Sum of electronic and thermal Energies -996.645249 Eh
Sum of electronic and thermal Enthalpies -996.644305 Eh
Sum of electronic and thermal Free Energies -996.723390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1862 -5.4015 0.5316 6.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1671 -145.1843 -135.5438 6.3090 -1.7922 4.6498

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