GENERAL INFO

Title: 000016174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 7 O 5
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: -1419.27260812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0371 -14.0852 -1.4548 16.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3083 -152.6905 -176.4475 -2.0833 3.2340 3.2404

JOB |

Energies

Energy Value Units
SCF Done: -1419.27255557 Eh
Zero-point correction 0.410534 Eh
Thermal correction to Energy 0.437414 Eh
Thermal correction to Enthalpy 0.438358 Eh
Thermal correction to Gibbs Free Energy 0.352052 Eh
Sum of electronic and zero-point Energies -1418.862022 Eh
Sum of electronic and thermal Energies -1418.835142 Eh
Sum of electronic and thermal Enthalpies -1418.834198 Eh
Sum of electronic and thermal Free Energies -1418.920504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3338 11.1513 -5.8274 16.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5745 -156.3962 -173.6442 -4.4064 -4.2956 -6.8502

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