GENERAL INFO

Title: 000216211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO4
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: -1287.15964648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6681 0.4605 0.9395 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6411 -155.4956 -170.9303 8.4630 2.0654 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -1287.15962091 Eh
Zero-point correction 0.501453 Eh
Thermal correction to Energy 0.530698 Eh
Thermal correction to Enthalpy 0.531642 Eh
Thermal correction to Gibbs Free Energy 0.440654 Eh
Sum of electronic and zero-point Energies -1286.658168 Eh
Sum of electronic and thermal Energies -1286.628923 Eh
Sum of electronic and thermal Enthalpies -1286.627978 Eh
Sum of electronic and thermal Free Energies -1286.718967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6508 0.3726 1.0069 1.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6709 -156.4386 -170.8195 9.3129 2.0235 0.4404

Report data Creative Commons License
This HTML file Creative Commons License