GENERAL INFO

Title: 000210547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1027.86712086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2921 -0.3810 -0.2854 0.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0554 -130.6786 -133.9859 0.9408 -0.7747 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -1027.86709229 Eh
Zero-point correction 0.349064 Eh
Thermal correction to Energy 0.368808 Eh
Thermal correction to Enthalpy 0.369752 Eh
Thermal correction to Gibbs Free Energy 0.297856 Eh
Sum of electronic and zero-point Energies -1027.518029 Eh
Sum of electronic and thermal Energies -1027.498284 Eh
Sum of electronic and thermal Enthalpies -1027.497340 Eh
Sum of electronic and thermal Free Energies -1027.569236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 0.4796 -0.0898 0.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9392 -131.1706 -133.7022 0.2115 0.9647 0.9345

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