GENERAL INFO

Title: 000013306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 3
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: -958.109978323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 -1.9042 0.3808 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3986 -130.1339 -132.4461 4.6165 -3.4193 -3.8644

JOB |

Energies

Energy Value Units
SCF Done: -958.109910045 Eh
Zero-point correction 0.384866 Eh
Thermal correction to Energy 0.404226 Eh
Thermal correction to Enthalpy 0.405171 Eh
Thermal correction to Gibbs Free Energy 0.336547 Eh
Sum of electronic and zero-point Energies -957.725044 Eh
Sum of electronic and thermal Energies -957.705684 Eh
Sum of electronic and thermal Enthalpies -957.704739 Eh
Sum of electronic and thermal Free Energies -957.773363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 -1.8805 0.5259 1.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0856 -131.1576 -131.9623 4.2312 -3.8345 -3.7387

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