GENERAL INFO

Title: 000060715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 4 O 7
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: -1410.74251619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7875 -1.1055 0.5072 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7504 -162.0464 -148.2839 4.2013 2.6856 1.5705

JOB |

Energies

Energy Value Units
SCF Done: -1410.74248836 Eh
Zero-point correction 0.497447 Eh
Thermal correction to Energy 0.528210 Eh
Thermal correction to Enthalpy 0.529154 Eh
Thermal correction to Gibbs Free Energy 0.434501 Eh
Sum of electronic and zero-point Energies -1410.245041 Eh
Sum of electronic and thermal Energies -1410.214278 Eh
Sum of electronic and thermal Enthalpies -1410.213334 Eh
Sum of electronic and thermal Free Energies -1410.307987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9766 -0.7346 -0.4759 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3426 -163.3275 -148.2346 -1.3986 2.9982 -0.1290

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