GENERAL INFO

Title: 000293181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H32O2
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: -1158.87641101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 -1.3374 0.8237 1.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4411 -159.0385 -168.9327 -0.9586 -0.3670 -1.5272

JOB |

Energies

Energy Value Units
SCF Done: -1158.87642498 Eh
Zero-point correction 0.508906 Eh
Thermal correction to Energy 0.535606 Eh
Thermal correction to Enthalpy 0.536550 Eh
Thermal correction to Gibbs Free Energy 0.451778 Eh
Sum of electronic and zero-point Energies -1158.367519 Eh
Sum of electronic and thermal Energies -1158.340819 Eh
Sum of electronic and thermal Enthalpies -1158.339875 Eh
Sum of electronic and thermal Free Energies -1158.424647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7028 -1.3223 -0.8610 1.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4518 -158.9568 -168.8152 0.9030 -0.6751 1.8006

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