GENERAL INFO

Title: 000065022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 7 O 3
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: -1192.75785643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0490 -0.6396 2.3373 3.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9485 -141.1680 -160.8841 -9.8395 -1.2078 9.9785

JOB |

Energies

Energy Value Units
SCF Done: -1192.75785109 Eh
Zero-point correction 0.387812 Eh
Thermal correction to Energy 0.413032 Eh
Thermal correction to Enthalpy 0.413976 Eh
Thermal correction to Gibbs Free Energy 0.329720 Eh
Sum of electronic and zero-point Energies -1192.370039 Eh
Sum of electronic and thermal Energies -1192.344819 Eh
Sum of electronic and thermal Enthalpies -1192.343875 Eh
Sum of electronic and thermal Free Energies -1192.428132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8642 -0.8501 -2.4984 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6463 -140.9280 -160.0749 11.1963 1.0797 -9.9626

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