GENERAL INFO

Title: 000225463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O3
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: -1073.34156694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4760 -2.1635 2.5883 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6353 -146.8729 -142.8805 9.7786 17.7373 -2.1924

JOB |

Energies

Energy Value Units
SCF Done: -1073.34154463 Eh
Zero-point correction 0.422597 Eh
Thermal correction to Energy 0.444650 Eh
Thermal correction to Enthalpy 0.445595 Eh
Thermal correction to Gibbs Free Energy 0.370597 Eh
Sum of electronic and zero-point Energies -1072.918947 Eh
Sum of electronic and thermal Energies -1072.896894 Eh
Sum of electronic and thermal Enthalpies -1072.895950 Eh
Sum of electronic and thermal Free Energies -1072.970948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1686 1.9666 -3.0911 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0750 -144.7841 -143.1084 -11.4592 -15.9098 1.1944

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