GENERAL INFO

Title: 000264492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O
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: -1077.75547353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5976 0.7295 -3.1431 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5893 -137.5693 -160.1932 -2.0215 7.3151 2.7502

JOB |

Energies

Energy Value Units
SCF Done: -1077.75539403 Eh
Zero-point correction 0.394724 Eh
Thermal correction to Energy 0.417576 Eh
Thermal correction to Enthalpy 0.418521 Eh
Thermal correction to Gibbs Free Energy 0.339739 Eh
Sum of electronic and zero-point Energies -1077.360670 Eh
Sum of electronic and thermal Energies -1077.337818 Eh
Sum of electronic and thermal Enthalpies -1077.336873 Eh
Sum of electronic and thermal Free Energies -1077.415655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 -1.5971 -3.1897 3.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7074 -137.9419 -157.0720 2.2836 -9.4416 -0.8694

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