GENERAL INFO

Title: 000149835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1074.43732722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 -0.0332 0.1819 0.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0750 -130.9281 -163.5045 -4.2553 -6.7677 -4.1470

JOB |

Energies

Energy Value Units
SCF Done: -1074.43732824 Eh
Zero-point correction 0.349118 Eh
Thermal correction to Energy 0.368463 Eh
Thermal correction to Enthalpy 0.369407 Eh
Thermal correction to Gibbs Free Energy 0.302656 Eh
Sum of electronic and zero-point Energies -1074.088210 Eh
Sum of electronic and thermal Energies -1074.068865 Eh
Sum of electronic and thermal Enthalpies -1074.067921 Eh
Sum of electronic and thermal Free Energies -1074.134672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -0.0367 -0.1835 0.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8941 -130.8901 -163.5197 4.2489 -6.6657 4.1819

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