GENERAL INFO

Title: 000187249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111817
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: -844.870595221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4917 -3.3120 -1.2717 3.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2282 -106.9146 -118.7029 -18.3215 -5.1130 1.1615

JOB |

Energies

Energy Value Units
SCF Done: -844.870593793 Eh
Zero-point correction 0.289905 Eh
Thermal correction to Energy 0.305934 Eh
Thermal correction to Enthalpy 0.306879 Eh
Thermal correction to Gibbs Free Energy 0.246979 Eh
Sum of electronic and zero-point Energies -844.580689 Eh
Sum of electronic and thermal Energies -844.564659 Eh
Sum of electronic and thermal Enthalpies -844.563715 Eh
Sum of electronic and thermal Free Energies -844.623614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 3.3041 1.2977 3.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6261 -107.0222 -118.7280 17.6917 5.0120 1.1676

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