GENERAL INFO

Title: 000252548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO
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: -1055.72930118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7341 -1.0043 1.7248 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7174 -151.2985 -152.4281 0.8387 -2.5192 6.1855

JOB |

Energies

Energy Value Units
SCF Done: -1055.72935227 Eh
Zero-point correction 0.381485 Eh
Thermal correction to Energy 0.401416 Eh
Thermal correction to Enthalpy 0.402360 Eh
Thermal correction to Gibbs Free Energy 0.332000 Eh
Sum of electronic and zero-point Energies -1055.347867 Eh
Sum of electronic and thermal Energies -1055.327936 Eh
Sum of electronic and thermal Enthalpies -1055.326992 Eh
Sum of electronic and thermal Free Energies -1055.397353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7296 -1.5605 1.2510 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2497 -154.6137 -147.9540 0.5111 -1.9091 4.7872

Report data Creative Commons License
This HTML file Creative Commons License