GENERAL INFO

Title: 000275646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O
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: -962.320172733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0620 1.8173 -1.9334 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1535 -128.8591 -138.5875 0.7142 3.1805 5.2642

JOB |

Energies

Energy Value Units
SCF Done: -962.320084061 Eh
Zero-point correction 0.355628 Eh
Thermal correction to Energy 0.375879 Eh
Thermal correction to Enthalpy 0.376824 Eh
Thermal correction to Gibbs Free Energy 0.306036 Eh
Sum of electronic and zero-point Energies -961.964456 Eh
Sum of electronic and thermal Energies -961.944205 Eh
Sum of electronic and thermal Enthalpies -961.943260 Eh
Sum of electronic and thermal Free Energies -962.014048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 1.6064 -2.0985 2.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4296 -128.0226 -139.1060 0.8782 3.0305 4.4550

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