GENERAL INFO

Title: 000270725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O3
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: -1192.36542995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 4.6063 4.0856 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9701 -170.3779 -164.2437 22.0080 14.4173 -6.9891

JOB |

Energies

Energy Value Units
SCF Done: -1192.36533126 Eh
Zero-point correction 0.444793 Eh
Thermal correction to Energy 0.468956 Eh
Thermal correction to Enthalpy 0.469900 Eh
Thermal correction to Gibbs Free Energy 0.388389 Eh
Sum of electronic and zero-point Energies -1191.920538 Eh
Sum of electronic and thermal Energies -1191.896375 Eh
Sum of electronic and thermal Enthalpies -1191.895431 Eh
Sum of electronic and thermal Free Energies -1191.976942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 4.3500 4.3368 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1924 -168.8269 -164.9934 22.2725 16.5903 -6.9718

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