GENERAL INFO

Title: 000108467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1193.23732073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7121 0.0402 -1.6366 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4181 -165.2432 -156.5059 5.9191 -2.1365 10.8169

JOB |

Energies

Energy Value Units
SCF Done: -1193.23732406 Eh
Zero-point correction 0.447313 Eh
Thermal correction to Energy 0.474135 Eh
Thermal correction to Enthalpy 0.475079 Eh
Thermal correction to Gibbs Free Energy 0.384815 Eh
Sum of electronic and zero-point Energies -1192.790011 Eh
Sum of electronic and thermal Energies -1192.763190 Eh
Sum of electronic and thermal Enthalpies -1192.762245 Eh
Sum of electronic and thermal Free Energies -1192.852509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 -0.4797 1.6063 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8851 -156.3471 -166.8494 -4.5140 -3.0529 -10.9566

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