GENERAL INFO

Title: 000187314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111734
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: -843.659660986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4620 0.5965 0.9445 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4613 -101.2186 -119.5813 -0.7720 -3.8467 3.4956

JOB |

Energies

Energy Value Units
SCF Done: -843.659650479 Eh
Zero-point correction 0.267561 Eh
Thermal correction to Energy 0.282832 Eh
Thermal correction to Enthalpy 0.283776 Eh
Thermal correction to Gibbs Free Energy 0.225662 Eh
Sum of electronic and zero-point Energies -843.392089 Eh
Sum of electronic and thermal Energies -843.376819 Eh
Sum of electronic and thermal Enthalpies -843.375875 Eh
Sum of electronic and thermal Free Energies -843.433988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4826 -0.6022 0.8602 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7743 -101.0918 -119.4861 -0.6287 3.5659 -3.2121

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