GENERAL INFO

Title: 000296705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H20O2
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: -1265.84591508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5979 -5.5472 -0.1537 5.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6305 -182.3355 -169.2466 5.6905 5.2296 -0.7564

JOB |

Energies

Energy Value Units
SCF Done: -1265.84595302 Eh
Zero-point correction 0.394675 Eh
Thermal correction to Energy 0.419457 Eh
Thermal correction to Enthalpy 0.420401 Eh
Thermal correction to Gibbs Free Energy 0.338243 Eh
Sum of electronic and zero-point Energies -1265.451278 Eh
Sum of electronic and thermal Energies -1265.426496 Eh
Sum of electronic and thermal Enthalpies -1265.425552 Eh
Sum of electronic and thermal Free Energies -1265.507710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5549 5.5598 -0.1271 5.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2446 -182.5732 -169.5456 5.5792 -4.6194 0.7733

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