GENERAL INFO

Title: 000150662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99801
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: -843.672138771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3448 1.4425 -0.0017 5.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0736 -91.9139 -119.9105 -17.5309 0.0092 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -843.672129066 Eh
Zero-point correction 0.266712 Eh
Thermal correction to Energy 0.281592 Eh
Thermal correction to Enthalpy 0.282536 Eh
Thermal correction to Gibbs Free Energy 0.225362 Eh
Sum of electronic and zero-point Energies -843.405418 Eh
Sum of electronic and thermal Energies -843.390537 Eh
Sum of electronic and thermal Enthalpies -843.389593 Eh
Sum of electronic and thermal Free Energies -843.446767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3056 -1.5811 0.0017 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4585 -92.6380 -119.9106 17.9381 -0.0093 0.0051

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