GENERAL INFO

Title: 000160785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.47482750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7958 0.6488 2.2151 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5118 -136.0567 -123.7600 6.2546 1.0915 -3.1867

JOB |

Energies

Energy Value Units
SCF Done: -1020.47469098 Eh
Zero-point correction 0.443965 Eh
Thermal correction to Energy 0.469837 Eh
Thermal correction to Enthalpy 0.470781 Eh
Thermal correction to Gibbs Free Energy 0.384814 Eh
Sum of electronic and zero-point Energies -1020.030726 Eh
Sum of electronic and thermal Energies -1020.004854 Eh
Sum of electronic and thermal Enthalpies -1020.003910 Eh
Sum of electronic and thermal Free Energies -1020.089877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7321 0.2185 -2.8225 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2427 -132.3946 -130.5706 8.2093 -4.3102 8.1629

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