GENERAL INFO

Title: 000143978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.817871380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 -1.0376 -1.1738 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2749 -92.8285 -90.4640 4.3103 6.7085 3.8061

JOB |

Energies

Energy Value Units
SCF Done: -619.817819202 Eh
Zero-point correction 0.301343 Eh
Thermal correction to Energy 0.316321 Eh
Thermal correction to Enthalpy 0.317265 Eh
Thermal correction to Gibbs Free Energy 0.260720 Eh
Sum of electronic and zero-point Energies -619.516476 Eh
Sum of electronic and thermal Energies -619.501498 Eh
Sum of electronic and thermal Enthalpies -619.500554 Eh
Sum of electronic and thermal Free Energies -619.557099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 -0.6519 -1.4187 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9557 -94.7756 -88.9468 2.3999 7.5566 2.4411

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