GENERAL INFO

Title: 000180357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -995.086811096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 2.6704 -0.0861 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1431 -149.2692 -123.0563 -0.8333 3.2222 8.8751

JOB |

Energies

Energy Value Units
SCF Done: -995.086754483 Eh
Zero-point correction 0.376632 Eh
Thermal correction to Energy 0.398731 Eh
Thermal correction to Enthalpy 0.399675 Eh
Thermal correction to Gibbs Free Energy 0.325898 Eh
Sum of electronic and zero-point Energies -994.710123 Eh
Sum of electronic and thermal Energies -994.688024 Eh
Sum of electronic and thermal Enthalpies -994.687080 Eh
Sum of electronic and thermal Free Energies -994.760857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 -2.7033 -0.1726 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5631 -148.2761 -123.5852 3.5235 -3.0057 -10.4918

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