GENERAL INFO

Title: 000133262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 5 O 2
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: -1351.92826684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 -2.5114 2.7848 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0131 -170.6950 -187.9355 26.2997 12.3697 1.8427

JOB |

Energies

Energy Value Units
SCF Done: -1351.92820327 Eh
Zero-point correction 0.445586 Eh
Thermal correction to Energy 0.473159 Eh
Thermal correction to Enthalpy 0.474103 Eh
Thermal correction to Gibbs Free Energy 0.385326 Eh
Sum of electronic and zero-point Energies -1351.482617 Eh
Sum of electronic and thermal Energies -1351.455045 Eh
Sum of electronic and thermal Enthalpies -1351.454100 Eh
Sum of electronic and thermal Free Energies -1351.542878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1484 -2.6884 -2.4642 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9247 -162.4629 -186.4972 -22.0451 14.8597 -6.9300

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