GENERAL INFO

Title: 000127944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 6 O 1
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: -1178.60803193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0877 -4.8512 0.6335 5.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2303 -145.5127 -160.0195 -37.6688 4.8292 8.9026

JOB |

Energies

Energy Value Units
SCF Done: -1178.60793480 Eh
Zero-point correction 0.415096 Eh
Thermal correction to Energy 0.439140 Eh
Thermal correction to Enthalpy 0.440084 Eh
Thermal correction to Gibbs Free Energy 0.357637 Eh
Sum of electronic and zero-point Energies -1178.192838 Eh
Sum of electronic and thermal Energies -1178.168795 Eh
Sum of electronic and thermal Enthalpies -1178.167851 Eh
Sum of electronic and thermal Free Energies -1178.250298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2695 4.7285 -0.6468 5.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4515 -142.1098 -160.0076 36.0971 -3.9083 5.9496

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