GENERAL INFO

Title: 000106948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86265
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: -1020.49757831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1921 1.0995 0.9211 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8209 -141.8613 -137.8527 -12.3478 17.3179 -1.1625

JOB |

Energies

Energy Value Units
SCF Done: -1020.49751835 Eh
Zero-point correction 0.441149 Eh
Thermal correction to Energy 0.467680 Eh
Thermal correction to Enthalpy 0.468624 Eh
Thermal correction to Gibbs Free Energy 0.378994 Eh
Sum of electronic and zero-point Energies -1020.056369 Eh
Sum of electronic and thermal Energies -1020.029838 Eh
Sum of electronic and thermal Enthalpies -1020.028894 Eh
Sum of electronic and thermal Free Energies -1020.118524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1570 -0.7919 1.2604 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5733 -141.7930 -140.2264 -15.7008 -13.4328 1.2690

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