GENERAL INFO

Title: 000020383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1193.79026520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8782 -0.2776 -2.3055 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3195 -144.5136 -148.8766 -2.9070 19.6080 -8.4948

JOB |

Energies

Energy Value Units
SCF Done: -1193.79020133 Eh
Zero-point correction 0.393254 Eh
Thermal correction to Energy 0.419885 Eh
Thermal correction to Enthalpy 0.420830 Eh
Thermal correction to Gibbs Free Energy 0.331060 Eh
Sum of electronic and zero-point Energies -1193.396947 Eh
Sum of electronic and thermal Energies -1193.370316 Eh
Sum of electronic and thermal Enthalpies -1193.369372 Eh
Sum of electronic and thermal Free Energies -1193.459141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8091 1.7384 1.7030 4.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9464 -139.5621 -155.4439 15.3671 11.1571 -3.9374

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