GENERAL INFO

Title: 000203138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1033.18656219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3579 1.3869 -1.7114 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4091 -125.0261 -131.7352 -11.7509 9.6305 -3.0856

JOB |

Energies

Energy Value Units
SCF Done: -1033.18655188 Eh
Zero-point correction 0.380485 Eh
Thermal correction to Energy 0.404955 Eh
Thermal correction to Enthalpy 0.405899 Eh
Thermal correction to Gibbs Free Energy 0.322215 Eh
Sum of electronic and zero-point Energies -1032.806067 Eh
Sum of electronic and thermal Energies -1032.781597 Eh
Sum of electronic and thermal Enthalpies -1032.780653 Eh
Sum of electronic and thermal Free Energies -1032.864337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3599 1.8292 1.2183 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3304 -123.9523 -132.4002 14.8644 5.0218 0.6564

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