GENERAL INFO

Title: 000280327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O
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: -1129.45963981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3431 -2.6933 3.3845 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3450 -154.8674 -151.2408 1.0087 -18.9855 5.3526

JOB |

Energies

Energy Value Units
SCF Done: -1129.45966932 Eh
Zero-point correction 0.427641 Eh
Thermal correction to Energy 0.452432 Eh
Thermal correction to Enthalpy 0.453376 Eh
Thermal correction to Gibbs Free Energy 0.372638 Eh
Sum of electronic and zero-point Energies -1129.032028 Eh
Sum of electronic and thermal Energies -1129.007237 Eh
Sum of electronic and thermal Enthalpies -1129.006293 Eh
Sum of electronic and thermal Free Energies -1129.087032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5233 -2.5696 -3.4044 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3022 -151.6182 -144.9125 -0.2750 -15.0647 -9.4071

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