GENERAL INFO

Title: 000050894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32726
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: -1033.18211795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5485 1.2096 -5.7628 6.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5803 -136.5715 -128.3513 11.8303 9.0642 9.1970

JOB |

Energies

Energy Value Units
SCF Done: -1033.18207951 Eh
Zero-point correction 0.379924 Eh
Thermal correction to Energy 0.404322 Eh
Thermal correction to Enthalpy 0.405266 Eh
Thermal correction to Gibbs Free Energy 0.322066 Eh
Sum of electronic and zero-point Energies -1032.802156 Eh
Sum of electronic and thermal Energies -1032.777758 Eh
Sum of electronic and thermal Enthalpies -1032.776814 Eh
Sum of electronic and thermal Free Energies -1032.860014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5462 -6.3846 0.1617 6.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0210 -131.0129 -134.8659 -11.4725 -8.4286 11.4765

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