GENERAL INFO

Title: 000066868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -988.215356494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9968 1.4537 0.0112 1.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8541 -111.2569 -149.0534 0.5391 -0.2108 0.1853

JOB |

Energies

Energy Value Units
SCF Done: -988.215301444 Eh
Zero-point correction 0.289492 Eh
Thermal correction to Energy 0.306431 Eh
Thermal correction to Enthalpy 0.307376 Eh
Thermal correction to Gibbs Free Energy 0.245706 Eh
Sum of electronic and zero-point Energies -987.925809 Eh
Sum of electronic and thermal Energies -987.908870 Eh
Sum of electronic and thermal Enthalpies -987.907926 Eh
Sum of electronic and thermal Free Energies -987.969596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -1.7626 -0.0010 1.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4829 -111.6975 -149.0553 -0.0049 -0.0029 -0.0207

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