GENERAL INFO

Title: 000187247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.866674531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6025 -0.5729 -1.0606 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9279 -106.1309 -122.2105 1.6824 5.0995 6.3806

JOB |

Energies

Energy Value Units
SCF Done: -844.866668000 Eh
Zero-point correction 0.289858 Eh
Thermal correction to Energy 0.305821 Eh
Thermal correction to Enthalpy 0.306765 Eh
Thermal correction to Gibbs Free Energy 0.247166 Eh
Sum of electronic and zero-point Energies -844.576810 Eh
Sum of electronic and thermal Energies -844.560847 Eh
Sum of electronic and thermal Enthalpies -844.559903 Eh
Sum of electronic and thermal Free Energies -844.619502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5938 -0.5996 -1.0753 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7246 -106.1746 -122.2825 1.8986 4.9859 6.2631

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