GENERAL INFO

Title: 000289947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O2
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: -1205.74836687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7588 2.4181 -3.0684 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6264 -163.3660 -164.0311 5.9691 6.2931 2.6327

JOB |

Energies

Energy Value Units
SCF Done: -1205.74830591 Eh
Zero-point correction 0.458404 Eh
Thermal correction to Energy 0.482603 Eh
Thermal correction to Enthalpy 0.483547 Eh
Thermal correction to Gibbs Free Energy 0.401785 Eh
Sum of electronic and zero-point Energies -1205.289902 Eh
Sum of electronic and thermal Energies -1205.265703 Eh
Sum of electronic and thermal Enthalpies -1205.264759 Eh
Sum of electronic and thermal Free Energies -1205.346521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1118 -0.3220 -4.1246 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0271 -167.3245 -166.9981 4.3167 -2.1487 -1.1472

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