GENERAL INFO

Title: 000059704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 O 3
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: -1229.17696276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4585 -3.4190 -6.1250 7.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6420 -167.3389 -169.9351 3.7036 28.7302 7.2458

JOB |

Energies

Energy Value Units
SCF Done: -1229.17693999 Eh
Zero-point correction 0.505980 Eh
Thermal correction to Energy 0.535343 Eh
Thermal correction to Enthalpy 0.536287 Eh
Thermal correction to Gibbs Free Energy 0.442489 Eh
Sum of electronic and zero-point Energies -1228.670960 Eh
Sum of electronic and thermal Energies -1228.641597 Eh
Sum of electronic and thermal Enthalpies -1228.640653 Eh
Sum of electronic and thermal Free Energies -1228.734451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4335 6.8289 1.6383 7.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0422 -162.1785 -175.8960 -23.4745 -15.8565 -1.8556

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