GENERAL INFO

Title: 000258637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O2
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: -1077.95987421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6158 -1.2372 0.5805 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9883 -146.8354 -151.3130 -9.0830 0.1799 10.3744

JOB |

Energies

Energy Value Units
SCF Done: -1077.95981380 Eh
Zero-point correction 0.410042 Eh
Thermal correction to Energy 0.433001 Eh
Thermal correction to Enthalpy 0.433945 Eh
Thermal correction to Gibbs Free Energy 0.354546 Eh
Sum of electronic and zero-point Energies -1077.549772 Eh
Sum of electronic and thermal Energies -1077.526813 Eh
Sum of electronic and thermal Enthalpies -1077.525869 Eh
Sum of electronic and thermal Free Energies -1077.605268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 1.2731 -0.5262 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0300 -148.3801 -149.9310 9.4232 -0.0644 10.1557

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