GENERAL INFO

Title: 000270298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO2
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: -1172.48006633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -1.8568 -0.5087 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8212 -160.2877 -153.0858 -2.3430 -4.6357 -2.5385

JOB |

Energies

Energy Value Units
SCF Done: -1172.47998615 Eh
Zero-point correction 0.453880 Eh
Thermal correction to Energy 0.479179 Eh
Thermal correction to Enthalpy 0.480123 Eh
Thermal correction to Gibbs Free Energy 0.398108 Eh
Sum of electronic and zero-point Energies -1172.026107 Eh
Sum of electronic and thermal Energies -1172.000807 Eh
Sum of electronic and thermal Enthalpies -1171.999863 Eh
Sum of electronic and thermal Free Energies -1172.081878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5864 2.0344 -0.4323 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1681 -161.9550 -151.4895 3.9844 1.0432 1.2429

Report data Creative Commons License
This HTML file Creative Commons License