GENERAL INFO

Title: 000055769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1292.83586851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -0.1048 0.4533 0.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6677 -180.5351 -177.1912 -50.2869 -12.4492 -0.7301

JOB |

Energies

Energy Value Units
SCF Done: -1292.83576930 Eh
Zero-point correction 0.431458 Eh
Thermal correction to Energy 0.459159 Eh
Thermal correction to Enthalpy 0.460103 Eh
Thermal correction to Gibbs Free Energy 0.372708 Eh
Sum of electronic and zero-point Energies -1292.404311 Eh
Sum of electronic and thermal Energies -1292.376610 Eh
Sum of electronic and thermal Enthalpies -1292.375666 Eh
Sum of electronic and thermal Free Energies -1292.463061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 -0.0404 0.4636 0.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6439 -182.6792 -177.0860 -51.7051 -5.3246 -0.4174

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