GENERAL INFO

Title: 000125613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1707.76795340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7943 3.1247 -0.4390 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6484 -184.0283 -190.5856 -13.7557 -5.7987 23.1192

JOB |

Energies

Energy Value Units
SCF Done: -1707.76788707 Eh
Zero-point correction 0.442001 Eh
Thermal correction to Energy 0.477462 Eh
Thermal correction to Enthalpy 0.478406 Eh
Thermal correction to Gibbs Free Energy 0.369042 Eh
Sum of electronic and zero-point Energies -1707.325886 Eh
Sum of electronic and thermal Energies -1707.290425 Eh
Sum of electronic and thermal Enthalpies -1707.289481 Eh
Sum of electronic and thermal Free Energies -1707.398845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5056 1.4654 -0.7013 5.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9727 -181.6674 -199.7886 -12.4282 -9.9011 18.5280

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