GENERAL INFO

Title: 000085627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 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: -1172.79206867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6639 -6.1396 5.7885 12.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7324 -155.3960 -161.1205 10.8594 -18.4316 6.8072

JOB |

Energies

Energy Value Units
SCF Done: -1172.79198987 Eh
Zero-point correction 0.312813 Eh
Thermal correction to Energy 0.336125 Eh
Thermal correction to Enthalpy 0.337069 Eh
Thermal correction to Gibbs Free Energy 0.257284 Eh
Sum of electronic and zero-point Energies -1172.479177 Eh
Sum of electronic and thermal Energies -1172.455865 Eh
Sum of electronic and thermal Enthalpies -1172.454921 Eh
Sum of electronic and thermal Free Energies -1172.534705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8259 -8.2476 -0.0890 12.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3343 -161.9704 -150.8640 -23.0968 -2.4546 -0.6731

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