GENERAL INFO

Title: 000005398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1374.50028393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6618 7.7403 -0.8852 7.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6056 -191.5571 -193.3667 -8.0817 -17.3118 -3.6540

JOB |

Energies

Energy Value Units
SCF Done: -1374.50023810 Eh
Zero-point correction 0.494212 Eh
Thermal correction to Energy 0.525161 Eh
Thermal correction to Enthalpy 0.526105 Eh
Thermal correction to Gibbs Free Energy 0.431042 Eh
Sum of electronic and zero-point Energies -1374.006026 Eh
Sum of electronic and thermal Energies -1373.975077 Eh
Sum of electronic and thermal Enthalpies -1373.974133 Eh
Sum of electronic and thermal Free Energies -1374.069196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 7.7097 1.2842 7.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6797 -191.5097 -191.5950 10.6705 -19.3318 1.0588

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