GENERAL INFO

Title: 000071684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1147.27863635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4752 1.3328 2.6047 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4733 -146.9305 -142.9440 -13.6177 6.1443 -9.3405

JOB |

Energies

Energy Value Units
SCF Done: -1147.27856776 Eh
Zero-point correction 0.399951 Eh
Thermal correction to Energy 0.423973 Eh
Thermal correction to Enthalpy 0.424917 Eh
Thermal correction to Gibbs Free Energy 0.344151 Eh
Sum of electronic and zero-point Energies -1146.878616 Eh
Sum of electronic and thermal Energies -1146.854595 Eh
Sum of electronic and thermal Enthalpies -1146.853651 Eh
Sum of electronic and thermal Free Energies -1146.934417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6919 2.2947 1.3209 4.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0620 -153.4542 -139.9278 -10.3616 12.3308 -3.1310

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