GENERAL INFO

Title: 000184800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 3
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: -1218.39583466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 -1.7417 4.4895 4.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0000 -153.5089 -150.7550 3.9750 -8.2797 5.6472

JOB |

Energies

Energy Value Units
SCF Done: -1218.39584668 Eh
Zero-point correction 0.387736 Eh
Thermal correction to Energy 0.413101 Eh
Thermal correction to Enthalpy 0.414046 Eh
Thermal correction to Gibbs Free Energy 0.327433 Eh
Sum of electronic and zero-point Energies -1218.008110 Eh
Sum of electronic and thermal Energies -1217.982745 Eh
Sum of electronic and thermal Enthalpies -1217.981801 Eh
Sum of electronic and thermal Free Energies -1218.068414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 -1.3094 -4.6738 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7828 -152.2293 -151.4814 -3.3653 -7.1918 -5.3677

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