GENERAL INFO

Title: 000040560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1037.91309089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 0.2161 3.4997 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7144 -131.6852 -141.2014 3.5379 1.9022 8.8076

JOB |

Energies

Energy Value Units
SCF Done: -1037.91303381 Eh
Zero-point correction 0.475664 Eh
Thermal correction to Energy 0.499271 Eh
Thermal correction to Enthalpy 0.500215 Eh
Thermal correction to Gibbs Free Energy 0.421209 Eh
Sum of electronic and zero-point Energies -1037.437370 Eh
Sum of electronic and thermal Energies -1037.413763 Eh
Sum of electronic and thermal Enthalpies -1037.412818 Eh
Sum of electronic and thermal Free Energies -1037.491825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4535 0.0064 -3.5394 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8791 -132.3795 -141.3339 -4.2776 1.4269 -8.9873

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