GENERAL INFO

Title: 000003238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2093
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: -1033.20259698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1779 -1.1438 -4.3312 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8759 -120.0475 -132.9750 0.9644 2.1148 -8.5193

JOB |

Energies

Energy Value Units
SCF Done: -1033.20257169 Eh
Zero-point correction 0.381455 Eh
Thermal correction to Energy 0.405410 Eh
Thermal correction to Enthalpy 0.406354 Eh
Thermal correction to Gibbs Free Energy 0.324082 Eh
Sum of electronic and zero-point Energies -1032.821117 Eh
Sum of electronic and thermal Energies -1032.797162 Eh
Sum of electronic and thermal Enthalpies -1032.796218 Eh
Sum of electronic and thermal Free Energies -1032.878489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2467 0.1579 -4.4740 4.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6043 -117.4243 -136.3220 -3.0842 -3.0308 4.8865

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