GENERAL INFO

Title: 000283845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O7
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: -1350.74326025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 -3.2169 10.4310 10.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8885 -150.4248 -168.4183 -12.6096 24.1046 9.4850

JOB |

Energies

Energy Value Units
SCF Done: -1350.74322013 Eh
Zero-point correction 0.393278 Eh
Thermal correction to Energy 0.421752 Eh
Thermal correction to Enthalpy 0.422697 Eh
Thermal correction to Gibbs Free Energy 0.327769 Eh
Sum of electronic and zero-point Energies -1350.349942 Eh
Sum of electronic and thermal Energies -1350.321468 Eh
Sum of electronic and thermal Enthalpies -1350.320524 Eh
Sum of electronic and thermal Free Energies -1350.415451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9220 8.5282 4.8554 10.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1692 -142.3261 -152.7204 -17.4343 -12.4996 -6.6068

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