GENERAL INFO

Title: 000044365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1232.60339526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0018 -0.0002 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1461 -173.5932 -175.7650 3.8648 2.6300 2.6685

JOB |

Energies

Energy Value Units
SCF Done: -1232.60343445 Eh
Zero-point correction 0.479400 Eh
Thermal correction to Energy 0.506102 Eh
Thermal correction to Enthalpy 0.507046 Eh
Thermal correction to Gibbs Free Energy 0.423418 Eh
Sum of electronic and zero-point Energies -1232.124035 Eh
Sum of electronic and thermal Energies -1232.097333 Eh
Sum of electronic and thermal Enthalpies -1232.096389 Eh
Sum of electronic and thermal Free Energies -1232.180017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0016 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5360 -173.5859 -175.3797 -4.3190 -2.6379 2.9264

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