GENERAL INFO

Title: 000020110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 5
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: -1371.05439545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5320 3.2620 2.2801 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5408 -185.9068 -157.2007 7.2315 1.4103 13.1692

JOB |

Energies

Energy Value Units
SCF Done: -1371.05439609 Eh
Zero-point correction 0.444851 Eh
Thermal correction to Energy 0.472149 Eh
Thermal correction to Enthalpy 0.473093 Eh
Thermal correction to Gibbs Free Energy 0.387690 Eh
Sum of electronic and zero-point Energies -1370.609545 Eh
Sum of electronic and thermal Energies -1370.582247 Eh
Sum of electronic and thermal Enthalpies -1370.581303 Eh
Sum of electronic and thermal Free Energies -1370.666706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4730 2.9093 -2.7488 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1889 -190.3017 -153.5706 -4.8408 3.1617 -7.6567

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