GENERAL INFO

Title: 000283910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O3
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: -1191.13915760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1253 2.2765 -0.4427 3.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6531 -151.3804 -176.3458 -3.8040 1.4667 3.1289

JOB |

Energies

Energy Value Units
SCF Done: -1191.13940009 Eh
Zero-point correction 0.419332 Eh
Thermal correction to Energy 0.443882 Eh
Thermal correction to Enthalpy 0.444826 Eh
Thermal correction to Gibbs Free Energy 0.365825 Eh
Sum of electronic and zero-point Energies -1190.720069 Eh
Sum of electronic and thermal Energies -1190.695518 Eh
Sum of electronic and thermal Enthalpies -1190.694574 Eh
Sum of electronic and thermal Free Energies -1190.773575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4933 1.6403 -0.5083 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1229 -149.1854 -176.5088 -4.4669 2.1771 1.7312

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