GENERAL INFO

Title: 000213706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63733449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4141 2.4166 0.1030 4.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1867 -155.6045 -157.2558 28.2723 -12.6646 -2.0123

JOB |

Energies

Energy Value Units
SCF Done: -1130.63733621 Eh
Zero-point correction 0.452329 Eh
Thermal correction to Energy 0.477174 Eh
Thermal correction to Enthalpy 0.478118 Eh
Thermal correction to Gibbs Free Energy 0.392114 Eh
Sum of electronic and zero-point Energies -1130.185007 Eh
Sum of electronic and thermal Energies -1130.160162 Eh
Sum of electronic and thermal Enthalpies -1130.159218 Eh
Sum of electronic and thermal Free Energies -1130.245222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3249 2.5384 -0.0932 4.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9878 -157.3655 -157.2427 -27.5573 -12.7637 1.6190

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