GENERAL INFO

Title: 000196270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1373.28402265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0626 -0.9090 -3.4764 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4803 -189.9100 -177.2077 9.1498 -7.9814 -10.4893

JOB |

Energies

Energy Value Units
SCF Done: -1373.28388867 Eh
Zero-point correction 0.472549 Eh
Thermal correction to Energy 0.501246 Eh
Thermal correction to Enthalpy 0.502191 Eh
Thermal correction to Gibbs Free Energy 0.411788 Eh
Sum of electronic and zero-point Energies -1372.811339 Eh
Sum of electronic and thermal Energies -1372.782642 Eh
Sum of electronic and thermal Enthalpies -1372.781698 Eh
Sum of electronic and thermal Free Energies -1372.872101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1765 2.3640 3.3978 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5255 -158.5487 -178.9140 4.7208 -11.1888 -10.1347

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