GENERAL INFO

Title: 000060282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1034.34544362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6562 -5.3090 0.8184 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2455 -121.1901 -136.3397 2.7099 7.2146 -0.6500

JOB |

Energies

Energy Value Units
SCF Done: -1034.34537657 Eh
Zero-point correction 0.402950 Eh
Thermal correction to Energy 0.427726 Eh
Thermal correction to Enthalpy 0.428670 Eh
Thermal correction to Gibbs Free Energy 0.344447 Eh
Sum of electronic and zero-point Energies -1033.942426 Eh
Sum of electronic and thermal Energies -1033.917650 Eh
Sum of electronic and thermal Enthalpies -1033.916706 Eh
Sum of electronic and thermal Free Energies -1034.000930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 5.2977 -0.2236 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0422 -122.0110 -136.1594 -3.3252 -7.5346 1.5878

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