GENERAL INFO

Title: 000162908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 2
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: -1156.53518432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 0.5601 -1.5351 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5294 -152.3932 -175.9107 4.5762 -20.2468 5.6672

JOB |

Energies

Energy Value Units
SCF Done: -1156.53508671 Eh
Zero-point correction 0.468727 Eh
Thermal correction to Energy 0.494613 Eh
Thermal correction to Enthalpy 0.495557 Eh
Thermal correction to Gibbs Free Energy 0.407357 Eh
Sum of electronic and zero-point Energies -1156.066360 Eh
Sum of electronic and thermal Energies -1156.040474 Eh
Sum of electronic and thermal Enthalpies -1156.039530 Eh
Sum of electronic and thermal Free Energies -1156.127730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5759 -0.7548 -1.4522 1.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1375 -153.8397 -174.4159 6.5686 18.9305 -8.0073

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