GENERAL INFO

Title: 000190147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.656842635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 2.9221 0.9724 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1512 -111.1271 -119.9738 -11.5665 -5.5092 0.3153

JOB |

Energies

Energy Value Units
SCF Done: -843.656835577 Eh
Zero-point correction 0.266924 Eh
Thermal correction to Energy 0.282170 Eh
Thermal correction to Enthalpy 0.283114 Eh
Thermal correction to Gibbs Free Energy 0.225059 Eh
Sum of electronic and zero-point Energies -843.389912 Eh
Sum of electronic and thermal Energies -843.374666 Eh
Sum of electronic and thermal Enthalpies -843.373722 Eh
Sum of electronic and thermal Free Energies -843.431776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9028 2.8932 0.8138 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7919 -109.5205 -119.7329 -11.2656 -5.0441 0.5594

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