GENERAL INFO

Title: 000123739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1295.99860226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9960 -0.1510 -0.6678 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0644 -167.3244 -159.0222 -2.0078 -3.5735 0.4774

JOB |

Energies

Energy Value Units
SCF Done: -1295.99860496 Eh
Zero-point correction 0.437456 Eh
Thermal correction to Energy 0.466546 Eh
Thermal correction to Enthalpy 0.467490 Eh
Thermal correction to Gibbs Free Energy 0.374467 Eh
Sum of electronic and zero-point Energies -1295.561149 Eh
Sum of electronic and thermal Energies -1295.532059 Eh
Sum of electronic and thermal Enthalpies -1295.531115 Eh
Sum of electronic and thermal Free Energies -1295.624138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9724 -0.6377 -0.5518 5.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1526 -166.3093 -160.4300 -3.0500 -2.8083 2.9751

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