GENERAL INFO

Title: 000072859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45484
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: -843.654869804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8385 -129.1584 -106.7192 -0.7291 0.0017 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -843.654874821 Eh
Zero-point correction 0.264009 Eh
Thermal correction to Energy 0.278911 Eh
Thermal correction to Enthalpy 0.279856 Eh
Thermal correction to Gibbs Free Energy 0.221656 Eh
Sum of electronic and zero-point Energies -843.390866 Eh
Sum of electronic and thermal Energies -843.375963 Eh
Sum of electronic and thermal Enthalpies -843.375019 Eh
Sum of electronic and thermal Free Energies -843.433219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8287 -129.1677 -106.7192 -0.3062 -0.0006 0.0233

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