GENERAL INFO

Title: 000288048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2
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: -801.503406789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 -0.1742 3.6861 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5818 -111.9252 -116.6075 -2.5260 1.4198 -8.2092

JOB |

Energies

Energy Value Units
SCF Done: -801.503393865 Eh
Zero-point correction 0.243999 Eh
Thermal correction to Energy 0.259639 Eh
Thermal correction to Enthalpy 0.260583 Eh
Thermal correction to Gibbs Free Energy 0.199473 Eh
Sum of electronic and zero-point Energies -801.259395 Eh
Sum of electronic and thermal Energies -801.243755 Eh
Sum of electronic and thermal Enthalpies -801.242811 Eh
Sum of electronic and thermal Free Energies -801.303921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3787 3.3472 -2.0380 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2068 -107.7014 -121.3412 3.3601 1.4822 4.9884

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