GENERAL INFO

Title: 000253630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155618
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: -881.242646389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3269 2.7443 1.6819 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6600 -121.2771 -129.6935 5.8527 -12.2861 -7.0472

JOB |

Energies

Energy Value Units
SCF Done: -881.242664392 Eh
Zero-point correction 0.322333 Eh
Thermal correction to Energy 0.341186 Eh
Thermal correction to Enthalpy 0.342130 Eh
Thermal correction to Gibbs Free Energy 0.275703 Eh
Sum of electronic and zero-point Energies -880.920332 Eh
Sum of electronic and thermal Energies -880.901478 Eh
Sum of electronic and thermal Enthalpies -880.900534 Eh
Sum of electronic and thermal Free Energies -880.966961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3013 0.2149 3.2443 5.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9883 -119.5407 -129.9519 13.4056 -1.9084 7.1006

Report data Creative Commons License
This HTML file Creative Commons License