GENERAL INFO

Title: 000134017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 4 O 11
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: -1670.97655170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2555 -0.1546 -1.9749 5.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6917 -194.0132 -182.7858 11.1420 0.9111 -1.9140

JOB |

Energies

Energy Value Units
SCF Done: -1670.97655941 Eh
Zero-point correction 0.466149 Eh
Thermal correction to Energy 0.500311 Eh
Thermal correction to Enthalpy 0.501255 Eh
Thermal correction to Gibbs Free Energy 0.399058 Eh
Sum of electronic and zero-point Energies -1670.510410 Eh
Sum of electronic and thermal Energies -1670.476248 Eh
Sum of electronic and thermal Enthalpies -1670.475304 Eh
Sum of electronic and thermal Free Energies -1670.577502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2746 0.1895 1.9196 5.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6889 -192.8561 -182.9986 -10.0471 -2.6372 -3.0016

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