GENERAL INFO

Title: 000261083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169457
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: -1323.50521979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6478 -1.1281 -4.5423 7.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5570 -176.2613 -188.8678 -5.2368 15.5352 1.4044

JOB |

Energies

Energy Value Units
SCF Done: -1323.50521940 Eh
Zero-point correction 0.455446 Eh
Thermal correction to Energy 0.483013 Eh
Thermal correction to Enthalpy 0.483957 Eh
Thermal correction to Gibbs Free Energy 0.394442 Eh
Sum of electronic and zero-point Energies -1323.049774 Eh
Sum of electronic and thermal Energies -1323.022207 Eh
Sum of electronic and thermal Enthalpies -1323.021262 Eh
Sum of electronic and thermal Free Energies -1323.110777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5936 0.0786 -4.7449 7.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8415 -176.8304 -190.4567 0.7029 -13.3703 -4.0668

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