GENERAL INFO

Title: 000088262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 1
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: -694.791794305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6193 1.5086 0.4429 1.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4179 -92.0401 -107.1413 10.7125 3.0761 0.8498

JOB |

Energies

Energy Value Units
SCF Done: -694.791786281 Eh
Zero-point correction 0.291946 Eh
Thermal correction to Energy 0.308015 Eh
Thermal correction to Enthalpy 0.308960 Eh
Thermal correction to Gibbs Free Energy 0.248761 Eh
Sum of electronic and zero-point Energies -694.499840 Eh
Sum of electronic and thermal Energies -694.483771 Eh
Sum of electronic and thermal Enthalpies -694.482827 Eh
Sum of electronic and thermal Free Energies -694.543025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 -1.5181 -0.4195 1.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4707 -92.1362 -107.1663 -10.9461 -2.9630 0.5948

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