GENERAL INFO

Title: 000038187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25069
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: -921.924343325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 -5.6140 0.6515 5.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3650 -125.2316 -132.7013 -10.7715 1.8311 -0.5207

JOB |

Energies

Energy Value Units
SCF Done: -921.924397774 Eh
Zero-point correction 0.391643 Eh
Thermal correction to Energy 0.411414 Eh
Thermal correction to Enthalpy 0.412359 Eh
Thermal correction to Gibbs Free Energy 0.342278 Eh
Sum of electronic and zero-point Energies -921.532755 Eh
Sum of electronic and thermal Energies -921.512983 Eh
Sum of electronic and thermal Enthalpies -921.512039 Eh
Sum of electronic and thermal Free Energies -921.582120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 5.6430 0.1151 5.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7432 -126.2546 -132.7141 11.8020 -0.1897 0.4801

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