GENERAL INFO

Title: 000299144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2
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: -1189.27055979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 0.2540 2.0720 2.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3616 -156.6906 -175.2402 6.5444 2.4227 1.3347

JOB |

Energies

Energy Value Units
SCF Done: -1189.27059468 Eh
Zero-point correction 0.439031 Eh
Thermal correction to Energy 0.462554 Eh
Thermal correction to Enthalpy 0.463498 Eh
Thermal correction to Gibbs Free Energy 0.383799 Eh
Sum of electronic and zero-point Energies -1188.831563 Eh
Sum of electronic and thermal Energies -1188.808040 Eh
Sum of electronic and thermal Enthalpies -1188.807096 Eh
Sum of electronic and thermal Free Energies -1188.886796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 0.2527 2.0716 2.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6739 -157.3664 -174.7689 6.4442 2.5236 1.2452

Report data Creative Commons License
This HTML file Creative Commons License