GENERAL INFO

Title: 000213175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O6
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: -1185.92065307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0011 -8.2152 1.0355 8.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7601 -159.0627 -147.5681 5.6406 11.5971 -7.8952

JOB |

Energies

Energy Value Units
SCF Done: -1185.92049752 Eh
Zero-point correction 0.431960 Eh
Thermal correction to Energy 0.460738 Eh
Thermal correction to Enthalpy 0.461683 Eh
Thermal correction to Gibbs Free Energy 0.368744 Eh
Sum of electronic and zero-point Energies -1185.488537 Eh
Sum of electronic and thermal Energies -1185.459759 Eh
Sum of electronic and thermal Enthalpies -1185.458815 Eh
Sum of electronic and thermal Free Energies -1185.551754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0605 7.8778 2.5011 8.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3137 -157.2453 -145.1293 -11.2400 -7.2863 9.5311

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