GENERAL INFO

Title: 000269737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3
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: -932.908646450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0801 3.9019 1.6789 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1701 -150.8775 -121.8914 7.5507 -5.6252 -9.5640

JOB |

Energies

Energy Value Units
SCF Done: -932.908685844 Eh
Zero-point correction 0.272371 Eh
Thermal correction to Energy 0.289804 Eh
Thermal correction to Enthalpy 0.290748 Eh
Thermal correction to Gibbs Free Energy 0.224594 Eh
Sum of electronic and zero-point Energies -932.636315 Eh
Sum of electronic and thermal Energies -932.618882 Eh
Sum of electronic and thermal Enthalpies -932.617938 Eh
Sum of electronic and thermal Free Energies -932.684092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1016 -3.4168 2.5229 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5379 -146.5765 -128.2162 5.7019 3.9205 14.5311

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