GENERAL INFO

Title: 000147384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4
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: -837.114409391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4407 3.3875 -2.0998 4.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7644 -113.1812 -125.7966 23.4386 -18.1529 -0.3086

JOB |

Energies

Energy Value Units
SCF Done: -837.114415177 Eh
Zero-point correction 0.285373 Eh
Thermal correction to Energy 0.303755 Eh
Thermal correction to Enthalpy 0.304699 Eh
Thermal correction to Gibbs Free Energy 0.236111 Eh
Sum of electronic and zero-point Energies -836.829042 Eh
Sum of electronic and thermal Energies -836.810660 Eh
Sum of electronic and thermal Enthalpies -836.809716 Eh
Sum of electronic and thermal Free Energies -836.878304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5046 -3.9321 0.4849 4.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5877 -118.0802 -121.0870 29.7407 -0.5307 -3.0675

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