GENERAL INFO

Title: 000150477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 7 O 2
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: -1116.49969433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6223 1.6698 -0.7403 8.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7710 -126.8133 -145.6400 -5.9745 -2.8028 -1.2442

JOB |

Energies

Energy Value Units
SCF Done: -1116.49968207 Eh
Zero-point correction 0.360849 Eh
Thermal correction to Energy 0.386531 Eh
Thermal correction to Enthalpy 0.387476 Eh
Thermal correction to Gibbs Free Energy 0.301827 Eh
Sum of electronic and zero-point Energies -1116.138833 Eh
Sum of electronic and thermal Energies -1116.113151 Eh
Sum of electronic and thermal Enthalpies -1116.112206 Eh
Sum of electronic and thermal Free Energies -1116.197855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5611 2.0830 0.1936 8.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0626 -127.3629 -146.0494 6.1778 -2.0761 0.1493

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