GENERAL INFO

Title: 000283240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25NO2
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: -1285.48477046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6077 0.2387 1.9286 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7718 -174.0863 -176.1375 -1.1390 10.7617 -2.6745

JOB |

Energies

Energy Value Units
SCF Done: -1285.48479493 Eh
Zero-point correction 0.451882 Eh
Thermal correction to Energy 0.478446 Eh
Thermal correction to Enthalpy 0.479390 Eh
Thermal correction to Gibbs Free Energy 0.390810 Eh
Sum of electronic and zero-point Energies -1285.032913 Eh
Sum of electronic and thermal Energies -1285.006349 Eh
Sum of electronic and thermal Enthalpies -1285.005405 Eh
Sum of electronic and thermal Free Energies -1285.093985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6516 0.3554 -1.8955 2.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8535 -174.0652 -175.9975 -2.9644 10.7535 0.2965

Report data Creative Commons License
This HTML file Creative Commons License