GENERAL INFO

Title: 000231695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O3
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: -1343.27837461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2708 -2.6071 2.1124 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6451 -165.0265 -171.7746 4.8631 15.9328 -9.2103

JOB |

Energies

Energy Value Units
SCF Done: -1343.27822537 Eh
Zero-point correction 0.440981 Eh
Thermal correction to Energy 0.469066 Eh
Thermal correction to Enthalpy 0.470011 Eh
Thermal correction to Gibbs Free Energy 0.380535 Eh
Sum of electronic and zero-point Energies -1342.837244 Eh
Sum of electronic and thermal Energies -1342.809159 Eh
Sum of electronic and thermal Enthalpies -1342.808215 Eh
Sum of electronic and thermal Free Energies -1342.897690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2278 2.1947 -2.5429 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3716 -168.8730 -169.0454 -7.5504 -14.8236 -9.3498

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