GENERAL INFO

Title: 000266717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4
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: -837.238681830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6746 -2.4330 0.5229 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2272 -100.2783 -124.5106 -5.8586 -3.6176 -2.0688

JOB |

Energies

Energy Value Units
SCF Done: -837.238604801 Eh
Zero-point correction 0.289855 Eh
Thermal correction to Energy 0.307151 Eh
Thermal correction to Enthalpy 0.308096 Eh
Thermal correction to Gibbs Free Energy 0.241558 Eh
Sum of electronic and zero-point Energies -836.948750 Eh
Sum of electronic and thermal Energies -836.931453 Eh
Sum of electronic and thermal Enthalpies -836.930509 Eh
Sum of electronic and thermal Free Energies -836.997047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 2.4744 -0.3489 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0619 -100.3729 -124.6607 5.6126 4.0771 -0.3634

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