GENERAL INFO

Title: 000242124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4
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: -839.519942402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7495 -0.8920 0.9910 3.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2134 -110.7162 -120.8957 -2.2001 -0.5865 -0.9126

JOB |

Energies

Energy Value Units
SCF Done: -839.519932581 Eh
Zero-point correction 0.334351 Eh
Thermal correction to Energy 0.351576 Eh
Thermal correction to Enthalpy 0.352520 Eh
Thermal correction to Gibbs Free Energy 0.289216 Eh
Sum of electronic and zero-point Energies -839.185581 Eh
Sum of electronic and thermal Energies -839.168356 Eh
Sum of electronic and thermal Enthalpies -839.167412 Eh
Sum of electronic and thermal Free Energies -839.230716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7723 0.7789 1.0227 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0155 -111.0392 -120.5045 -2.0845 0.6023 1.8377

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