GENERAL INFO

Title: 000007142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 2
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: -1110.80122022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.9619 -0.0418 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0444 -134.6369 -173.9439 -0.0001 0.0023 0.5765

JOB |

Energies

Energy Value Units
SCF Done: -1110.80121498 Eh
Zero-point correction 0.382947 Eh
Thermal correction to Energy 0.404668 Eh
Thermal correction to Enthalpy 0.405613 Eh
Thermal correction to Gibbs Free Energy 0.330059 Eh
Sum of electronic and zero-point Energies -1110.418268 Eh
Sum of electronic and thermal Energies -1110.396547 Eh
Sum of electronic and thermal Enthalpies -1110.395602 Eh
Sum of electronic and thermal Free Energies -1110.471156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9613 0.0711 2.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0446 -134.6664 -173.9283 -0.0006 0.0030 -0.9673

Report data Creative Commons License
This HTML file Creative Commons License