GENERAL INFO

Title: 000275804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.866259747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 0.9284 -1.0579 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0393 -109.6149 -111.4455 2.0228 -11.4956 -5.7942

JOB |

Energies

Energy Value Units
SCF Done: -844.866281986 Eh
Zero-point correction 0.289805 Eh
Thermal correction to Energy 0.305845 Eh
Thermal correction to Enthalpy 0.306789 Eh
Thermal correction to Gibbs Free Energy 0.245500 Eh
Sum of electronic and zero-point Energies -844.576477 Eh
Sum of electronic and thermal Energies -844.560437 Eh
Sum of electronic and thermal Enthalpies -844.559493 Eh
Sum of electronic and thermal Free Energies -844.620782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -0.9701 -1.0248 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2974 -109.6236 -112.2676 2.3931 11.5832 4.8949

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