GENERAL INFO

Title: 000131164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1227.07193922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9642 -3.7179 -0.6219 7.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6186 -155.0151 -159.5676 -18.3749 -2.2431 6.0705

JOB |

Energies

Energy Value Units
SCF Done: -1227.07186576 Eh
Zero-point correction 0.481763 Eh
Thermal correction to Energy 0.507935 Eh
Thermal correction to Enthalpy 0.508880 Eh
Thermal correction to Gibbs Free Energy 0.422314 Eh
Sum of electronic and zero-point Energies -1226.590103 Eh
Sum of electronic and thermal Energies -1226.563930 Eh
Sum of electronic and thermal Enthalpies -1226.562986 Eh
Sum of electronic and thermal Free Energies -1226.649551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0279 3.5798 -0.7986 7.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1110 -156.8413 -158.7476 -17.9549 4.5404 -5.8650

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