GENERAL INFO

Title: 000100418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 O 5
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: -1493.70089175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 5.6368 2.0895 6.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5333 -183.5692 -187.0808 1.4654 -7.0117 -3.2846

JOB |

Energies

Energy Value Units
SCF Done: -1493.70086643 Eh
Zero-point correction 0.450845 Eh
Thermal correction to Energy 0.480007 Eh
Thermal correction to Enthalpy 0.480952 Eh
Thermal correction to Gibbs Free Energy 0.386456 Eh
Sum of electronic and zero-point Energies -1493.250022 Eh
Sum of electronic and thermal Energies -1493.220859 Eh
Sum of electronic and thermal Enthalpies -1493.219915 Eh
Sum of electronic and thermal Free Energies -1493.314411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 5.4277 2.9389 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3523 -182.5951 -186.9568 2.9605 -7.0640 -1.3223

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