GENERAL INFO

Title: 000071166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1214.45860927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 11.9279 -0.0007 11.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6724 -137.0724 -173.5355 -0.0066 0.0072 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1214.45860927 Eh
Zero-point correction 0.376065 Eh
Thermal correction to Energy 0.401739 Eh
Thermal correction to Enthalpy 0.402683 Eh
Thermal correction to Gibbs Free Energy 0.318881 Eh
Sum of electronic and zero-point Energies -1214.082545 Eh
Sum of electronic and thermal Energies -1214.056870 Eh
Sum of electronic and thermal Enthalpies -1214.055926 Eh
Sum of electronic and thermal Free Energies -1214.139728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 11.9279 -0.0007 11.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6724 -138.0857 -173.5355 -0.0013 0.0072 -0.0007

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