GENERAL INFO

Title: 000252729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H25NO4
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: -1473.80921918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0431 -0.2747 -4.0300 4.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3656 -178.4170 -189.8153 5.7505 -1.7991 15.9350

JOB |

Energies

Energy Value Units
SCF Done: -1473.80925542 Eh
Zero-point correction 0.462202 Eh
Thermal correction to Energy 0.493088 Eh
Thermal correction to Enthalpy 0.494032 Eh
Thermal correction to Gibbs Free Energy 0.398295 Eh
Sum of electronic and zero-point Energies -1473.347053 Eh
Sum of electronic and thermal Energies -1473.316168 Eh
Sum of electronic and thermal Enthalpies -1473.315224 Eh
Sum of electronic and thermal Free Energies -1473.410960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7163 2.3754 -3.7854 4.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9393 -190.7753 -196.0129 8.3510 -9.0355 -10.1243

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