GENERAL INFO

Title: 000253720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O
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: -1026.51572704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 2.7327 -1.9410 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6107 -142.8538 -151.6646 1.1780 0.2437 18.5798

JOB |

Energies

Energy Value Units
SCF Done: -1026.51571347 Eh
Zero-point correction 0.311814 Eh
Thermal correction to Energy 0.330888 Eh
Thermal correction to Enthalpy 0.331832 Eh
Thermal correction to Gibbs Free Energy 0.260115 Eh
Sum of electronic and zero-point Energies -1026.203899 Eh
Sum of electronic and thermal Energies -1026.184826 Eh
Sum of electronic and thermal Enthalpies -1026.183882 Eh
Sum of electronic and thermal Free Energies -1026.255599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 2.8268 1.8132 3.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7598 -144.9021 -149.6996 1.0692 3.0072 -18.9311

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