GENERAL INFO

Title: 000254063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O3
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: -1116.25671445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6387 -0.5076 -1.3257 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2794 -143.4099 -158.9666 -4.4809 -2.3462 -1.1756

JOB |

Energies

Energy Value Units
SCF Done: -1116.25661508 Eh
Zero-point correction 0.430191 Eh
Thermal correction to Energy 0.455427 Eh
Thermal correction to Enthalpy 0.456371 Eh
Thermal correction to Gibbs Free Energy 0.369280 Eh
Sum of electronic and zero-point Energies -1115.826424 Eh
Sum of electronic and thermal Energies -1115.801188 Eh
Sum of electronic and thermal Enthalpies -1115.800244 Eh
Sum of electronic and thermal Free Energies -1115.887335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 1.7709 0.0359 2.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3522 -153.8506 -151.1339 2.7944 2.7084 -6.5131

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