GENERAL INFO

Title: 000124722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 1
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: -767.289379832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3156 -0.9239 2.2604 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7587 -96.3417 -118.9340 -1.9649 3.3628 7.8690

JOB |

Energies

Energy Value Units
SCF Done: -767.289389517 Eh
Zero-point correction 0.240886 Eh
Thermal correction to Energy 0.254001 Eh
Thermal correction to Enthalpy 0.254945 Eh
Thermal correction to Gibbs Free Energy 0.201601 Eh
Sum of electronic and zero-point Energies -767.048504 Eh
Sum of electronic and thermal Energies -767.035389 Eh
Sum of electronic and thermal Enthalpies -767.034445 Eh
Sum of electronic and thermal Free Energies -767.087788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 -0.9246 -2.2576 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8146 -96.3305 -118.8227 2.0435 3.4981 -7.8588

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