GENERAL INFO

Title: 000153386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1071.23536309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -2.5230 -0.4830 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9453 -104.3140 -141.3178 1.3858 1.2110 -4.6799

JOB |

Energies

Energy Value Units
SCF Done: -1071.23537098 Eh
Zero-point correction 0.390692 Eh
Thermal correction to Energy 0.413757 Eh
Thermal correction to Enthalpy 0.414701 Eh
Thermal correction to Gibbs Free Energy 0.336848 Eh
Sum of electronic and zero-point Energies -1070.844679 Eh
Sum of electronic and thermal Energies -1070.821614 Eh
Sum of electronic and thermal Enthalpies -1070.820670 Eh
Sum of electronic and thermal Free Energies -1070.898523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 -2.5157 0.5001 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9328 -104.3038 -141.2083 -1.7902 1.0151 4.0235

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