GENERAL INFO

Title: 000005271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1281.10255063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9120 4.8079 -1.5816 7.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8831 -182.0433 -165.7678 -11.5538 3.6646 -9.9370

JOB |

Energies

Energy Value Units
SCF Done: -1281.10258480 Eh
Zero-point correction 0.473843 Eh
Thermal correction to Energy 0.501643 Eh
Thermal correction to Enthalpy 0.502587 Eh
Thermal correction to Gibbs Free Energy 0.409835 Eh
Sum of electronic and zero-point Energies -1280.628742 Eh
Sum of electronic and thermal Energies -1280.600942 Eh
Sum of electronic and thermal Enthalpies -1280.599998 Eh
Sum of electronic and thermal Free Energies -1280.692750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3513 5.4390 -1.1065 7.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6564 -183.0740 -167.3006 -9.1777 4.4255 -10.7998

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