GENERAL INFO

Title: 000074109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42733
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: -616.272052692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -1.2494 -1.1583 2.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0337 -76.2402 -87.5483 6.3295 -0.3796 0.3476

JOB |

Energies

Energy Value Units
SCF Done: -616.272056845 Eh
Zero-point correction 0.237794 Eh
Thermal correction to Energy 0.250933 Eh
Thermal correction to Enthalpy 0.251877 Eh
Thermal correction to Gibbs Free Energy 0.196906 Eh
Sum of electronic and zero-point Energies -616.034262 Eh
Sum of electronic and thermal Energies -616.021124 Eh
Sum of electronic and thermal Enthalpies -616.020180 Eh
Sum of electronic and thermal Free Energies -616.075151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4221 1.1003 1.2710 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0997 -76.6283 -87.3705 -6.2352 -0.1923 1.4527

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