GENERAL INFO

Title: 000267434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H24O3
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: -1419.45201324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4721 0.0000 0.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9190 -163.9086 -192.2009 0.0029 16.3877 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1419.45200772 Eh
Zero-point correction 0.453181 Eh
Thermal correction to Energy 0.482603 Eh
Thermal correction to Enthalpy 0.483548 Eh
Thermal correction to Gibbs Free Energy 0.391042 Eh
Sum of electronic and zero-point Energies -1418.998826 Eh
Sum of electronic and thermal Energies -1418.969404 Eh
Sum of electronic and thermal Enthalpies -1418.968460 Eh
Sum of electronic and thermal Free Energies -1419.060966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4719 -0.0001 0.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7838 -163.9347 -193.3341 -0.0002 -15.6658 -0.0006

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