GENERAL INFO

Title: 000241466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H25NO2
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: -1323.52985230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 3.9542 -0.3137 3.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4471 -163.6429 -176.2793 -4.4026 7.6545 11.5993

JOB |

Energies

Energy Value Units
SCF Done: -1323.52976411 Eh
Zero-point correction 0.455923 Eh
Thermal correction to Energy 0.482549 Eh
Thermal correction to Enthalpy 0.483493 Eh
Thermal correction to Gibbs Free Energy 0.398337 Eh
Sum of electronic and zero-point Energies -1323.073841 Eh
Sum of electronic and thermal Energies -1323.047215 Eh
Sum of electronic and thermal Enthalpies -1323.046271 Eh
Sum of electronic and thermal Free Energies -1323.131427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9328 -3.4307 -1.7928 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6243 -181.7343 -161.7868 5.5720 -0.0765 10.9022

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