GENERAL INFO

Title: 000229944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24N2
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: -1227.31116761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4687 2.6943 -0.5010 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2072 -160.8049 -182.6406 19.8196 4.5671 12.6240

JOB |

Energies

Energy Value Units
SCF Done: -1227.31117437 Eh
Zero-point correction 0.441100 Eh
Thermal correction to Energy 0.467385 Eh
Thermal correction to Enthalpy 0.468329 Eh
Thermal correction to Gibbs Free Energy 0.381984 Eh
Sum of electronic and zero-point Energies -1226.870074 Eh
Sum of electronic and thermal Energies -1226.843789 Eh
Sum of electronic and thermal Enthalpies -1226.842845 Eh
Sum of electronic and thermal Free Energies -1226.929190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5242 -2.4534 0.9910 5.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7758 -157.9220 -186.6699 -18.7543 -1.5313 7.9180

Report data Creative Commons License
This HTML file Creative Commons License