GENERAL INFO

Title: 000055789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36920
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: -843.655352283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1643 0.7471 0.2732 3.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8491 -103.6195 -118.7813 -2.2422 -3.3203 2.9736

JOB |

Energies

Energy Value Units
SCF Done: -843.655353645 Eh
Zero-point correction 0.267422 Eh
Thermal correction to Energy 0.282521 Eh
Thermal correction to Enthalpy 0.283465 Eh
Thermal correction to Gibbs Free Energy 0.225906 Eh
Sum of electronic and zero-point Energies -843.387931 Eh
Sum of electronic and thermal Energies -843.372833 Eh
Sum of electronic and thermal Enthalpies -843.371889 Eh
Sum of electronic and thermal Free Energies -843.429448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1435 -0.8195 -0.3042 3.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5464 -103.7455 -118.9569 2.7396 3.3597 2.6271

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