GENERAL INFO

Title: 000230022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO
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: -1133.02080633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 4.1202 1.9189 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7113 -157.0984 -151.0880 2.7873 4.2775 -3.8106

JOB |

Energies

Energy Value Units
SCF Done: -1133.02080371 Eh
Zero-point correction 0.412264 Eh
Thermal correction to Energy 0.435716 Eh
Thermal correction to Enthalpy 0.436660 Eh
Thermal correction to Gibbs Free Energy 0.357156 Eh
Sum of electronic and zero-point Energies -1132.608540 Eh
Sum of electronic and thermal Energies -1132.585088 Eh
Sum of electronic and thermal Enthalpies -1132.584144 Eh
Sum of electronic and thermal Free Energies -1132.663647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1775 3.5205 2.8743 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8861 -154.8019 -152.9481 1.6269 4.6104 -4.6823

Report data Creative Commons License
This HTML file Creative Commons License