GENERAL INFO

Title: 000189892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1238.75382552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9251 5.7196 -1.9931 6.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5590 -154.4912 -174.4283 8.3708 -16.6504 -3.0644

JOB |

Energies

Energy Value Units
SCF Done: -1238.75387248 Eh
Zero-point correction 0.436715 Eh
Thermal correction to Energy 0.462268 Eh
Thermal correction to Enthalpy 0.463212 Eh
Thermal correction to Gibbs Free Energy 0.377931 Eh
Sum of electronic and zero-point Energies -1238.317157 Eh
Sum of electronic and thermal Energies -1238.291604 Eh
Sum of electronic and thermal Enthalpies -1238.290660 Eh
Sum of electronic and thermal Free Energies -1238.375942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -1.3493 6.5895 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5435 -155.6291 -170.4286 10.4974 -16.3395 -2.7847

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