GENERAL INFO

Title: 000191359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1266.21518147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5278 1.0672 2.6017 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6506 -181.2325 -160.0214 4.0099 4.1477 3.0328

JOB |

Energies

Energy Value Units
SCF Done: -1266.21522079 Eh
Zero-point correction 0.505294 Eh
Thermal correction to Energy 0.534681 Eh
Thermal correction to Enthalpy 0.535625 Eh
Thermal correction to Gibbs Free Energy 0.442157 Eh
Sum of electronic and zero-point Energies -1265.709927 Eh
Sum of electronic and thermal Energies -1265.680540 Eh
Sum of electronic and thermal Enthalpies -1265.679596 Eh
Sum of electronic and thermal Free Energies -1265.773063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0800 -0.2624 2.8485 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2216 -181.0345 -161.7846 2.6209 -4.4166 3.7285

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