GENERAL INFO

Title: 000169779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 1 O 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.08180037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5046 0.7570 0.4617 12.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0679 -134.5393 -137.5772 -4.8353 1.8054 -3.9612

JOB |

Energies

Energy Value Units
SCF Done: -1245.08181759 Eh
Zero-point correction 0.447872 Eh
Thermal correction to Energy 0.474306 Eh
Thermal correction to Enthalpy 0.475251 Eh
Thermal correction to Gibbs Free Energy 0.392873 Eh
Sum of electronic and zero-point Energies -1244.633945 Eh
Sum of electronic and thermal Energies -1244.607511 Eh
Sum of electronic and thermal Enthalpies -1244.606567 Eh
Sum of electronic and thermal Free Energies -1244.688945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2763 -0.5457 -0.7852 12.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4593 -133.8401 -138.0354 5.5511 -2.3637 -3.8236

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