GENERAL INFO

Title: 000028071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1338.94429635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1691 -0.2851 -3.6189 6.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7217 -157.5204 -172.8846 -3.3616 8.2156 4.5296

JOB |

Energies

Energy Value Units
SCF Done: -1338.94426900 Eh
Zero-point correction 0.463664 Eh
Thermal correction to Energy 0.493206 Eh
Thermal correction to Enthalpy 0.494150 Eh
Thermal correction to Gibbs Free Energy 0.400978 Eh
Sum of electronic and zero-point Energies -1338.480605 Eh
Sum of electronic and thermal Energies -1338.451063 Eh
Sum of electronic and thermal Enthalpies -1338.450119 Eh
Sum of electronic and thermal Free Energies -1338.543291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3063 0.3358 3.4102 6.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0966 -157.0274 -174.3161 3.4695 -7.0588 3.3210

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