GENERAL INFO

Title: 000264475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O
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: -1002.83081279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6115 0.2035 -2.7629 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4013 -138.9696 -147.6314 -0.0404 3.8431 2.4219

JOB |

Energies

Energy Value Units
SCF Done: -1002.83080126 Eh
Zero-point correction 0.409189 Eh
Thermal correction to Energy 0.430586 Eh
Thermal correction to Enthalpy 0.431530 Eh
Thermal correction to Gibbs Free Energy 0.356152 Eh
Sum of electronic and zero-point Energies -1002.421612 Eh
Sum of electronic and thermal Energies -1002.400215 Eh
Sum of electronic and thermal Enthalpies -1002.399271 Eh
Sum of electronic and thermal Free Energies -1002.474649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 -0.0107 -2.7843 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4177 -138.5470 -148.0831 0.6098 3.7433 1.6005

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