GENERAL INFO

Title: 000040641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1021.67286950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5689 2.6053 2.1139 3.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4520 -133.4670 -146.8506 -1.9638 3.9164 -6.9634

JOB |

Energies

Energy Value Units
SCF Done: -1021.67289211 Eh
Zero-point correction 0.463295 Eh
Thermal correction to Energy 0.491004 Eh
Thermal correction to Enthalpy 0.491948 Eh
Thermal correction to Gibbs Free Energy 0.402269 Eh
Sum of electronic and zero-point Energies -1021.209597 Eh
Sum of electronic and thermal Energies -1021.181888 Eh
Sum of electronic and thermal Enthalpies -1021.180944 Eh
Sum of electronic and thermal Free Energies -1021.270623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6887 2.5032 2.1989 3.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4828 -133.3577 -147.5070 -1.4298 4.5214 -6.5205

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