GENERAL INFO

Title: 000125516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 6
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: -1183.52993587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0134 -2.7038 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9957 -140.4818 -143.0820 -23.9683 -0.1269 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1183.52993587 Eh
Zero-point correction 0.392451 Eh
Thermal correction to Energy 0.417516 Eh
Thermal correction to Enthalpy 0.418461 Eh
Thermal correction to Gibbs Free Energy 0.332022 Eh
Sum of electronic and zero-point Energies -1183.137484 Eh
Sum of electronic and thermal Energies -1183.112419 Eh
Sum of electronic and thermal Enthalpies -1183.111475 Eh
Sum of electronic and thermal Free Energies -1183.197914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0009 -2.7039 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0041 -140.4733 -143.1025 -23.9763 -0.0022 0.0070

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