GENERAL INFO

Title: 000104342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -616.286682173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6599 -0.4861 0.6259 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2996 -75.2017 -88.8350 5.0042 -0.7049 -5.5891

JOB |

Energies

Energy Value Units
SCF Done: -616.286609985 Eh
Zero-point correction 0.236517 Eh
Thermal correction to Energy 0.250208 Eh
Thermal correction to Enthalpy 0.251152 Eh
Thermal correction to Gibbs Free Energy 0.193276 Eh
Sum of electronic and zero-point Energies -616.050093 Eh
Sum of electronic and thermal Energies -616.036402 Eh
Sum of electronic and thermal Enthalpies -616.035458 Eh
Sum of electronic and thermal Free Energies -616.093334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 0.3869 -0.6031 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9537 -76.0562 -88.4959 -5.4344 1.0147 -5.8468

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