GENERAL INFO

Title: 000037431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1226.79329553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6879 0.9634 -2.2717 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1302 -160.5529 -167.0105 12.6622 -18.6198 10.2894

JOB |

Energies

Energy Value Units
SCF Done: -1226.79330077 Eh
Zero-point correction 0.465727 Eh
Thermal correction to Energy 0.491637 Eh
Thermal correction to Enthalpy 0.492581 Eh
Thermal correction to Gibbs Free Energy 0.406411 Eh
Sum of electronic and zero-point Energies -1226.327574 Eh
Sum of electronic and thermal Energies -1226.301664 Eh
Sum of electronic and thermal Enthalpies -1226.300720 Eh
Sum of electronic and thermal Free Energies -1226.386890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0372 1.6669 1.6441 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1561 -169.5657 -163.7397 -16.5335 -13.4998 -13.2666

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