GENERAL INFO

Title: 000114685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94035
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: -843.667826107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 0.5704 -0.5943 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4481 -96.3067 -124.9749 -2.2589 1.2113 3.7443

JOB |

Energies

Energy Value Units
SCF Done: -843.667789274 Eh
Zero-point correction 0.266292 Eh
Thermal correction to Energy 0.282001 Eh
Thermal correction to Enthalpy 0.282945 Eh
Thermal correction to Gibbs Free Energy 0.223762 Eh
Sum of electronic and zero-point Energies -843.401497 Eh
Sum of electronic and thermal Energies -843.385789 Eh
Sum of electronic and thermal Enthalpies -843.384844 Eh
Sum of electronic and thermal Free Energies -843.444027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7654 -0.6042 -0.6011 1.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3880 -96.2255 -125.0431 -2.0116 -1.3539 -3.4779

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