GENERAL INFO

Title: 000251726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.916415089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4003 2.4643 -0.3461 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3717 -96.8587 -125.6841 5.5080 -3.0610 0.3291

JOB |

Energies

Energy Value Units
SCF Done: -803.916413854 Eh
Zero-point correction 0.289023 Eh
Thermal correction to Energy 0.305674 Eh
Thermal correction to Enthalpy 0.306618 Eh
Thermal correction to Gibbs Free Energy 0.243134 Eh
Sum of electronic and zero-point Energies -803.627391 Eh
Sum of electronic and thermal Energies -803.610740 Eh
Sum of electronic and thermal Enthalpies -803.609796 Eh
Sum of electronic and thermal Free Energies -803.673280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4011 2.4632 0.3530 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3946 -97.0431 -125.7138 -5.3587 -2.9898 -0.2986

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