GENERAL INFO

Title: 000264879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O2
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: -1155.26494972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4292 0.7750 -4.4476 4.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6847 -142.2606 -172.4841 2.7597 0.0632 -10.8896

JOB |

Energies

Energy Value Units
SCF Done: -1155.26489261 Eh
Zero-point correction 0.440078 Eh
Thermal correction to Energy 0.466603 Eh
Thermal correction to Enthalpy 0.467547 Eh
Thermal correction to Gibbs Free Energy 0.380544 Eh
Sum of electronic and zero-point Energies -1154.824815 Eh
Sum of electronic and thermal Energies -1154.798290 Eh
Sum of electronic and thermal Enthalpies -1154.797346 Eh
Sum of electronic and thermal Free Energies -1154.884348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1866 0.5639 4.1621 4.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9996 -156.3768 -173.1798 -14.0944 5.0149 -7.3362

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