GENERAL INFO

Title: 000256395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162875
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: -803.906017714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0431 -2.4733 0.2337 5.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9029 -114.1788 -107.3728 15.2021 6.8999 0.5776

JOB |

Energies

Energy Value Units
SCF Done: -803.906007931 Eh
Zero-point correction 0.289288 Eh
Thermal correction to Energy 0.306422 Eh
Thermal correction to Enthalpy 0.307366 Eh
Thermal correction to Gibbs Free Energy 0.243301 Eh
Sum of electronic and zero-point Energies -803.616720 Eh
Sum of electronic and thermal Energies -803.599586 Eh
Sum of electronic and thermal Enthalpies -803.598642 Eh
Sum of electronic and thermal Free Energies -803.662707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0309 3.9178 0.0702 5.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0263 -125.3587 -108.2338 -19.0397 -8.2042 -3.0447

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