GENERAL INFO

Title: 000210968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO2
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: -1131.97221451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0697 2.3503 0.2933 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9778 -147.6626 -160.2102 2.9703 3.4547 4.3464

JOB |

Energies

Energy Value Units
SCF Done: -1131.97208380 Eh
Zero-point correction 0.403908 Eh
Thermal correction to Energy 0.426163 Eh
Thermal correction to Enthalpy 0.427107 Eh
Thermal correction to Gibbs Free Energy 0.350887 Eh
Sum of electronic and zero-point Energies -1131.568175 Eh
Sum of electronic and thermal Energies -1131.545921 Eh
Sum of electronic and thermal Enthalpies -1131.544977 Eh
Sum of electronic and thermal Free Energies -1131.621197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0335 2.3623 0.4187 3.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8341 -146.1172 -161.4505 -3.7172 2.8489 0.1608

Report data Creative Commons License
This HTML file Creative Commons License