GENERAL INFO

Title: 000183477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 3
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: -1231.60772216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1816 -0.3111 2.2266 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9566 -164.2630 -164.9361 1.8186 -0.0048 -0.7195

JOB |

Energies

Energy Value Units
SCF Done: -1231.60782441 Eh
Zero-point correction 0.468828 Eh
Thermal correction to Energy 0.496406 Eh
Thermal correction to Enthalpy 0.497350 Eh
Thermal correction to Gibbs Free Energy 0.406929 Eh
Sum of electronic and zero-point Energies -1231.138996 Eh
Sum of electronic and thermal Energies -1231.111419 Eh
Sum of electronic and thermal Enthalpies -1231.110475 Eh
Sum of electronic and thermal Free Energies -1231.200895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5471 -1.1700 -1.8495 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6152 -165.1378 -163.8904 -1.3630 0.8567 -1.1650

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