GENERAL INFO

Title: 000256511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4
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: -991.715689842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -6.2206 -0.7576 6.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1732 -159.9509 -139.1583 0.0033 0.0022 -3.5498

JOB |

Energies

Energy Value Units
SCF Done: -991.715647272 Eh
Zero-point correction 0.353915 Eh
Thermal correction to Energy 0.375399 Eh
Thermal correction to Enthalpy 0.376343 Eh
Thermal correction to Gibbs Free Energy 0.300507 Eh
Sum of electronic and zero-point Energies -991.361733 Eh
Sum of electronic and thermal Energies -991.340249 Eh
Sum of electronic and thermal Enthalpies -991.339304 Eh
Sum of electronic and thermal Free Energies -991.415140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -6.2650 -0.1026 6.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1749 -160.3707 -138.6340 0.0114 0.0018 -0.9295

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