GENERAL INFO

Title: 000289172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183629
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: -881.235290346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7004 2.2232 -0.3281 5.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2776 -109.0066 -133.4677 -2.7853 0.2929 -3.0915

JOB |

Energies

Energy Value Units
SCF Done: -881.235284761 Eh
Zero-point correction 0.323383 Eh
Thermal correction to Energy 0.341991 Eh
Thermal correction to Enthalpy 0.342935 Eh
Thermal correction to Gibbs Free Energy 0.276874 Eh
Sum of electronic and zero-point Energies -880.911901 Eh
Sum of electronic and thermal Energies -880.893294 Eh
Sum of electronic and thermal Enthalpies -880.892350 Eh
Sum of electronic and thermal Free Energies -880.958411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6850 2.2380 -0.4327 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5685 -109.1680 -133.5099 -3.2090 0.5101 -2.9094

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