GENERAL INFO

Title: 000109850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 4
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: -1297.06870963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7348 -2.9039 -0.5217 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1514 -180.3812 -160.2025 39.5439 -7.1566 29.7643

JOB |

Energies

Energy Value Units
SCF Done: -1297.06867348 Eh
Zero-point correction 0.455492 Eh
Thermal correction to Energy 0.486733 Eh
Thermal correction to Enthalpy 0.487677 Eh
Thermal correction to Gibbs Free Energy 0.385742 Eh
Sum of electronic and zero-point Energies -1296.613181 Eh
Sum of electronic and thermal Energies -1296.581941 Eh
Sum of electronic and thermal Enthalpies -1296.580996 Eh
Sum of electronic and thermal Free Energies -1296.682931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0946 -2.3168 -1.4011 3.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8945 -169.8892 -150.0479 47.0985 -1.4471 15.2827

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