GENERAL INFO

Title: 000095168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1341.45017632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 -3.4049 0.8805 3.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4476 -169.7570 -176.8255 13.3028 -12.6629 -3.7442

JOB |

Energies

Energy Value Units
SCF Done: -1341.45020177 Eh
Zero-point correction 0.424620 Eh
Thermal correction to Energy 0.452613 Eh
Thermal correction to Enthalpy 0.453557 Eh
Thermal correction to Gibbs Free Energy 0.365933 Eh
Sum of electronic and zero-point Energies -1341.025582 Eh
Sum of electronic and thermal Energies -1340.997589 Eh
Sum of electronic and thermal Enthalpies -1340.996645 Eh
Sum of electronic and thermal Free Energies -1341.084269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9717 -3.4733 0.5460 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2498 -169.2562 -176.8418 13.8160 -11.9589 -3.3750

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