GENERAL INFO

Title: 000199400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 4 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: -1300.33167850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6103 0.3237 -1.7733 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8440 -174.9638 -175.3718 -25.9609 7.4332 -1.4041

JOB |

Energies

Energy Value Units
SCF Done: -1300.33159599 Eh
Zero-point correction 0.502409 Eh
Thermal correction to Energy 0.529104 Eh
Thermal correction to Enthalpy 0.530048 Eh
Thermal correction to Gibbs Free Energy 0.441602 Eh
Sum of electronic and zero-point Energies -1299.829187 Eh
Sum of electronic and thermal Energies -1299.802492 Eh
Sum of electronic and thermal Enthalpies -1299.801548 Eh
Sum of electronic and thermal Free Energies -1299.889994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5849 0.2436 1.8357 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7843 -174.9209 -174.9106 26.0025 9.1265 2.0002

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