GENERAL INFO

Title: 000038326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 O 1
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: -1109.78984677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5630 -1.1708 3.8225 6.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9918 -140.4900 -166.5565 1.4384 -17.0910 -3.7272

JOB |

Energies

Energy Value Units
SCF Done: -1109.78977629 Eh
Zero-point correction 0.455573 Eh
Thermal correction to Energy 0.481530 Eh
Thermal correction to Enthalpy 0.482474 Eh
Thermal correction to Gibbs Free Energy 0.396003 Eh
Sum of electronic and zero-point Energies -1109.334204 Eh
Sum of electronic and thermal Energies -1109.308247 Eh
Sum of electronic and thermal Enthalpies -1109.307303 Eh
Sum of electronic and thermal Free Energies -1109.393773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5731 -1.9743 -3.4634 6.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1509 -139.7734 -167.4630 -5.0524 -15.8014 -1.3059

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