GENERAL INFO

Title: 000195376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1104.74488578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.1641 -6.6062 6.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2256 -121.8620 -163.7938 -2.1890 -0.0619 0.9488

JOB |

Energies

Energy Value Units
SCF Done: -1104.74487444 Eh
Zero-point correction 0.351835 Eh
Thermal correction to Energy 0.372831 Eh
Thermal correction to Enthalpy 0.373775 Eh
Thermal correction to Gibbs Free Energy 0.298435 Eh
Sum of electronic and zero-point Energies -1104.393039 Eh
Sum of electronic and thermal Energies -1104.372044 Eh
Sum of electronic and thermal Enthalpies -1104.371100 Eh
Sum of electronic and thermal Free Energies -1104.446440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 -0.0439 -6.6081 6.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2131 -121.8537 -164.1773 -2.3949 0.0188 -0.1858

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