GENERAL INFO

Title: 000255563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156424
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: -839.535859938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0822 0.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0590 -148.7357 -116.2033 0.0037 0.0001 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -839.535859937 Eh
Zero-point correction 0.329507 Eh
Thermal correction to Energy 0.347534 Eh
Thermal correction to Enthalpy 0.348479 Eh
Thermal correction to Gibbs Free Energy 0.285580 Eh
Sum of electronic and zero-point Energies -839.206353 Eh
Sum of electronic and thermal Energies -839.188326 Eh
Sum of electronic and thermal Enthalpies -839.187381 Eh
Sum of electronic and thermal Free Energies -839.250280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0822 0.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0590 -148.7357 -116.1958 0.0000 0.0001 -0.0042

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