GENERAL INFO

Title: 000229834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O
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: -1077.67761814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 3.7166 -0.5127 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6753 -156.1650 -151.7397 1.8559 2.9924 6.9808

JOB |

Energies

Energy Value Units
SCF Done: -1077.67749874 Eh
Zero-point correction 0.474988 Eh
Thermal correction to Energy 0.501333 Eh
Thermal correction to Enthalpy 0.502277 Eh
Thermal correction to Gibbs Free Energy 0.415154 Eh
Sum of electronic and zero-point Energies -1077.202511 Eh
Sum of electronic and thermal Energies -1077.176166 Eh
Sum of electronic and thermal Enthalpies -1077.175221 Eh
Sum of electronic and thermal Free Energies -1077.262345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6733 3.0047 -2.1696 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5855 -149.6047 -157.0475 1.1200 4.8509 4.4698

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