GENERAL INFO

Title: 000196991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117246
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: -843.680611210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9788 1.2358 -0.0004 5.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9161 -104.1374 -119.7473 -27.6218 0.0035 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -843.680602571 Eh
Zero-point correction 0.266335 Eh
Thermal correction to Energy 0.282251 Eh
Thermal correction to Enthalpy 0.283195 Eh
Thermal correction to Gibbs Free Energy 0.222886 Eh
Sum of electronic and zero-point Energies -843.414267 Eh
Sum of electronic and thermal Energies -843.398352 Eh
Sum of electronic and thermal Enthalpies -843.397408 Eh
Sum of electronic and thermal Free Energies -843.457716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9532 1.3341 0.0004 5.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3575 -105.2055 -119.7471 27.8686 0.0034 -0.0001

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