GENERAL INFO

Title: 000186521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112472
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: -844.880756748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6974 -2.4467 -0.9846 3.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2252 -109.3484 -119.2360 12.2370 4.7099 0.5764

JOB |

Energies

Energy Value Units
SCF Done: -844.880771515 Eh
Zero-point correction 0.290472 Eh
Thermal correction to Energy 0.306203 Eh
Thermal correction to Enthalpy 0.307148 Eh
Thermal correction to Gibbs Free Energy 0.247956 Eh
Sum of electronic and zero-point Energies -844.590300 Eh
Sum of electronic and thermal Energies -844.574568 Eh
Sum of electronic and thermal Enthalpies -844.573624 Eh
Sum of electronic and thermal Free Energies -844.632815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7638 2.4299 0.8308 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7086 -108.5020 -119.0014 -11.3933 -3.8995 0.7540

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