GENERAL INFO

Title: 000283170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O
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: -912.339225179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8033 4.4888 -0.9490 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8847 -124.9301 -125.1164 1.6900 -0.6314 -0.4469

JOB |

Energies

Energy Value Units
SCF Done: -912.339153678 Eh
Zero-point correction 0.295382 Eh
Thermal correction to Energy 0.312041 Eh
Thermal correction to Enthalpy 0.312986 Eh
Thermal correction to Gibbs Free Energy 0.249270 Eh
Sum of electronic and zero-point Energies -912.043772 Eh
Sum of electronic and thermal Energies -912.027112 Eh
Sum of electronic and thermal Enthalpies -912.026168 Eh
Sum of electronic and thermal Free Energies -912.089884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8123 -4.5770 -0.2940 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1374 -125.5026 -125.1799 0.9756 1.1174 0.5862

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