GENERAL INFO

Title: 000073311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 13
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: -1912.27770041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5819 1.8279 -4.5506 4.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9943 -232.7133 -188.8052 16.1942 9.7782 1.7374

JOB |

Energies

Energy Value Units
SCF Done: -1912.27764814 Eh
Zero-point correction 0.455415 Eh
Thermal correction to Energy 0.490387 Eh
Thermal correction to Enthalpy 0.491331 Eh
Thermal correction to Gibbs Free Energy 0.383735 Eh
Sum of electronic and zero-point Energies -1911.822233 Eh
Sum of electronic and thermal Energies -1911.787261 Eh
Sum of electronic and thermal Enthalpies -1911.786317 Eh
Sum of electronic and thermal Free Energies -1911.893913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 1.8980 4.4970 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3636 -235.9115 -190.9057 -17.8283 13.5275 0.4882

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