GENERAL INFO

Title: 000186547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112456
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: -844.864232182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0463 2.4894 -2.0297 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6902 -107.0323 -122.1961 -15.2546 11.6323 5.5325

JOB |

Energies

Energy Value Units
SCF Done: -844.864245350 Eh
Zero-point correction 0.289710 Eh
Thermal correction to Energy 0.305593 Eh
Thermal correction to Enthalpy 0.306537 Eh
Thermal correction to Gibbs Free Energy 0.247224 Eh
Sum of electronic and zero-point Energies -844.574535 Eh
Sum of electronic and thermal Energies -844.558653 Eh
Sum of electronic and thermal Enthalpies -844.557709 Eh
Sum of electronic and thermal Free Energies -844.617022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0555 2.4342 -2.0865 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0688 -106.4559 -122.4665 -14.4262 11.5649 5.1082

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