GENERAL INFO

Title: 000268999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O4
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: -1266.21310754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 0.5664 -0.6843 1.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4761 -153.8780 -166.1750 8.4244 4.9417 -1.6840

JOB |

Energies

Energy Value Units
SCF Done: -1266.21302987 Eh
Zero-point correction 0.423670 Eh
Thermal correction to Energy 0.449237 Eh
Thermal correction to Enthalpy 0.450181 Eh
Thermal correction to Gibbs Free Energy 0.365010 Eh
Sum of electronic and zero-point Energies -1265.789359 Eh
Sum of electronic and thermal Energies -1265.763793 Eh
Sum of electronic and thermal Enthalpies -1265.762849 Eh
Sum of electronic and thermal Free Energies -1265.848020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 0.3163 -0.9174 1.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5470 -157.4079 -162.7505 10.4413 2.7452 -3.4952

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