GENERAL INFO

Title: 000240123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O2
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: -1039.88003363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3660 0.2058 -0.0579 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9936 -141.3663 -140.2826 1.0265 3.0816 6.3611

JOB |

Energies

Energy Value Units
SCF Done: -1039.87998379 Eh
Zero-point correction 0.404542 Eh
Thermal correction to Energy 0.426671 Eh
Thermal correction to Enthalpy 0.427615 Eh
Thermal correction to Gibbs Free Energy 0.348860 Eh
Sum of electronic and zero-point Energies -1039.475442 Eh
Sum of electronic and thermal Energies -1039.453313 Eh
Sum of electronic and thermal Enthalpies -1039.452369 Eh
Sum of electronic and thermal Free Energies -1039.531124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2570 -0.3260 0.0849 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1248 -141.0803 -140.4665 0.3136 -5.3810 4.7469

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