GENERAL INFO

Title: 000192178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1219.48849026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9723 -1.2908 1.4236 7.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8895 -160.5491 -161.6796 15.5972 -10.7445 -0.8111

JOB |

Energies

Energy Value Units
SCF Done: -1219.48832591 Eh
Zero-point correction 0.409059 Eh
Thermal correction to Energy 0.434709 Eh
Thermal correction to Enthalpy 0.435654 Eh
Thermal correction to Gibbs Free Energy 0.348288 Eh
Sum of electronic and zero-point Energies -1219.079267 Eh
Sum of electronic and thermal Energies -1219.053617 Eh
Sum of electronic and thermal Enthalpies -1219.052672 Eh
Sum of electronic and thermal Free Energies -1219.140038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0934 -1.0664 0.9282 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3731 -158.0105 -161.1966 15.9667 -8.6006 -1.9588

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