GENERAL INFO

Title: 000090782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -617.423654457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 -0.6693 -1.3365 1.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8668 -90.9034 -81.6662 3.2997 0.5024 2.1857

JOB |

Energies

Energy Value Units
SCF Done: -617.423667002 Eh
Zero-point correction 0.258910 Eh
Thermal correction to Energy 0.272813 Eh
Thermal correction to Enthalpy 0.273757 Eh
Thermal correction to Gibbs Free Energy 0.214681 Eh
Sum of electronic and zero-point Energies -617.164757 Eh
Sum of electronic and thermal Energies -617.150854 Eh
Sum of electronic and thermal Enthalpies -617.149910 Eh
Sum of electronic and thermal Free Energies -617.208986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1722 -1.4932 0.0099 1.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6243 -81.8981 -90.9881 -1.7083 -2.2757 -2.5506

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