GENERAL INFO

Title: 000054122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1073.59485717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3702 6.6873 0.0240 7.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1517 -136.6690 -145.2560 -3.8662 15.9346 10.0902

JOB |

Energies

Energy Value Units
SCF Done: -1073.59473420 Eh
Zero-point correction 0.432045 Eh
Thermal correction to Energy 0.458349 Eh
Thermal correction to Enthalpy 0.459293 Eh
Thermal correction to Gibbs Free Energy 0.370824 Eh
Sum of electronic and zero-point Energies -1073.162689 Eh
Sum of electronic and thermal Energies -1073.136385 Eh
Sum of electronic and thermal Enthalpies -1073.135441 Eh
Sum of electronic and thermal Free Energies -1073.223910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1847 6.5340 -1.6969 7.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0277 -141.6791 -140.9363 8.6183 14.5057 -10.3286

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