GENERAL INFO

Title: 000252748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22O2
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: -1114.85561201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5224 0.3424 -0.0002 3.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0951 -156.5352 -150.8726 7.0558 -0.0015 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1114.85561136 Eh
Zero-point correction 0.391865 Eh
Thermal correction to Energy 0.414809 Eh
Thermal correction to Enthalpy 0.415753 Eh
Thermal correction to Gibbs Free Energy 0.339787 Eh
Sum of electronic and zero-point Energies -1114.463747 Eh
Sum of electronic and thermal Energies -1114.440802 Eh
Sum of electronic and thermal Enthalpies -1114.439858 Eh
Sum of electronic and thermal Free Energies -1114.515825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5241 -0.3250 0.0003 3.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6163 -156.6285 -150.8725 -6.8123 0.0037 0.0133

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