GENERAL INFO

Title: 000064103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1156.93443579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6848 2.3781 -1.4783 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4939 -144.0584 -155.4361 -6.0053 5.8517 -4.4533

JOB |

Energies

Energy Value Units
SCF Done: -1156.93447981 Eh
Zero-point correction 0.329108 Eh
Thermal correction to Energy 0.351389 Eh
Thermal correction to Enthalpy 0.352333 Eh
Thermal correction to Gibbs Free Energy 0.273849 Eh
Sum of electronic and zero-point Energies -1156.605371 Eh
Sum of electronic and thermal Energies -1156.583091 Eh
Sum of electronic and thermal Enthalpies -1156.582147 Eh
Sum of electronic and thermal Free Energies -1156.660631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6346 2.8105 0.0888 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1463 -140.9240 -156.2578 8.1974 2.8257 -2.7117

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