GENERAL INFO

Title: 000181907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 4
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: -1284.71506414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1692 -5.0107 -0.2367 9.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8806 -163.1166 -172.7524 -21.0938 -13.8685 2.1328

JOB |

Energies

Energy Value Units
SCF Done: -1284.71507516 Eh
Zero-point correction 0.454345 Eh
Thermal correction to Energy 0.483244 Eh
Thermal correction to Enthalpy 0.484188 Eh
Thermal correction to Gibbs Free Energy 0.391491 Eh
Sum of electronic and zero-point Energies -1284.260730 Eh
Sum of electronic and thermal Energies -1284.231831 Eh
Sum of electronic and thermal Enthalpies -1284.230887 Eh
Sum of electronic and thermal Free Energies -1284.323584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2373 4.8854 -0.4146 9.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0435 -162.9442 -172.7944 -22.1502 14.7388 -2.3687

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