GENERAL INFO

Title: 000125502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76749
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: -1156.42821246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5865 5.3682 2.1744 6.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0975 -182.7850 -157.4829 23.8508 -3.6929 -9.5927

JOB |

Energies

Energy Value Units
SCF Done: -1156.42826637 Eh
Zero-point correction 0.468026 Eh
Thermal correction to Energy 0.492641 Eh
Thermal correction to Enthalpy 0.493586 Eh
Thermal correction to Gibbs Free Energy 0.413000 Eh
Sum of electronic and zero-point Energies -1155.960241 Eh
Sum of electronic and thermal Energies -1155.935625 Eh
Sum of electronic and thermal Enthalpies -1155.934681 Eh
Sum of electronic and thermal Free Energies -1156.015266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5658 -5.2320 2.8928 6.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2724 -189.0917 -160.5343 26.1321 1.3361 13.5645

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