GENERAL INFO

Title: 000263118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167904
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: -881.188970290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1044 1.3801 -0.6038 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3114 -118.3989 -124.3123 5.0766 3.8653 0.6121

JOB |

Energies

Energy Value Units
SCF Done: -881.188918336 Eh
Zero-point correction 0.322407 Eh
Thermal correction to Energy 0.341010 Eh
Thermal correction to Enthalpy 0.341954 Eh
Thermal correction to Gibbs Free Energy 0.270896 Eh
Sum of electronic and zero-point Energies -880.866511 Eh
Sum of electronic and thermal Energies -880.847908 Eh
Sum of electronic and thermal Enthalpies -880.846964 Eh
Sum of electronic and thermal Free Energies -880.918022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 1.3066 0.6390 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7389 -118.2864 -123.9108 -5.5025 3.3330 -0.1602

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