GENERAL INFO

Title: 000240070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O2
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: -1079.15717062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.6597 -0.0015 0.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2042 -148.0367 -147.8535 0.0216 -18.1429 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1079.15719051 Eh
Zero-point correction 0.431220 Eh
Thermal correction to Energy 0.456046 Eh
Thermal correction to Enthalpy 0.456990 Eh
Thermal correction to Gibbs Free Energy 0.375070 Eh
Sum of electronic and zero-point Energies -1078.725971 Eh
Sum of electronic and thermal Energies -1078.701144 Eh
Sum of electronic and thermal Enthalpies -1078.700200 Eh
Sum of electronic and thermal Free Energies -1078.782121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6598 0.0002 0.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0793 -148.1082 -148.9780 -0.0038 17.8053 -0.0036

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