GENERAL INFO

Title: 000243911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2
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: -881.183639966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6377 -0.6600 0.3024 1.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2311 -122.0254 -119.1210 -4.2215 -5.6870 -1.9495

JOB |

Energies

Energy Value Units
SCF Done: -881.183605123 Eh
Zero-point correction 0.321593 Eh
Thermal correction to Energy 0.340570 Eh
Thermal correction to Enthalpy 0.341515 Eh
Thermal correction to Gibbs Free Energy 0.271835 Eh
Sum of electronic and zero-point Energies -880.862012 Eh
Sum of electronic and thermal Energies -880.843035 Eh
Sum of electronic and thermal Enthalpies -880.842091 Eh
Sum of electronic and thermal Free Energies -880.911770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 0.5691 0.0747 1.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6482 -119.2443 -123.6016 0.1314 6.3600 2.6535

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