GENERAL INFO

Title: 000065680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 5
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: -1301.02533709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 1.9028 -2.6983 4.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2679 -161.9491 -162.2707 1.3722 -10.1152 -3.9996

JOB |

Energies

Energy Value Units
SCF Done: -1301.02529834 Eh
Zero-point correction 0.462761 Eh
Thermal correction to Energy 0.490250 Eh
Thermal correction to Enthalpy 0.491194 Eh
Thermal correction to Gibbs Free Energy 0.399615 Eh
Sum of electronic and zero-point Energies -1300.562538 Eh
Sum of electronic and thermal Energies -1300.535048 Eh
Sum of electronic and thermal Enthalpies -1300.534104 Eh
Sum of electronic and thermal Free Energies -1300.625683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2794 -2.6438 -1.5424 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3363 -159.7725 -166.4987 4.2675 7.0524 1.5259

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