GENERAL INFO

Title: 000289686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2
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: -997.802707536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7596 -0.6300 -0.6882 8.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9955 -149.9580 -130.6942 1.1896 7.6498 -6.0434

JOB |

Energies

Energy Value Units
SCF Done: -997.802648496 Eh
Zero-point correction 0.388994 Eh
Thermal correction to Energy 0.409050 Eh
Thermal correction to Enthalpy 0.409995 Eh
Thermal correction to Gibbs Free Energy 0.338944 Eh
Sum of electronic and zero-point Energies -997.413654 Eh
Sum of electronic and thermal Energies -997.393598 Eh
Sum of electronic and thermal Enthalpies -997.392654 Eh
Sum of electronic and thermal Free Energies -997.463704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7633 0.7412 0.4956 8.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6752 -129.3474 -151.4893 7.2673 4.0632 0.2720

Report data Creative Commons License
This HTML file Creative Commons License