GENERAL INFO

Title: 000267200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.521282849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 0.0108 0.1132 1.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5124 -80.5046 -86.5581 0.0064 0.2979 -0.0869

JOB |

Energies

Energy Value Units
SCF Done: -543.521279678 Eh
Zero-point correction 0.276954 Eh
Thermal correction to Energy 0.290937 Eh
Thermal correction to Enthalpy 0.291881 Eh
Thermal correction to Gibbs Free Energy 0.235250 Eh
Sum of electronic and zero-point Energies -543.244326 Eh
Sum of electronic and thermal Energies -543.230343 Eh
Sum of electronic and thermal Enthalpies -543.229399 Eh
Sum of electronic and thermal Free Energies -543.286029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0663 -0.0161 -0.1148 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7378 -80.5164 -86.5505 -0.0179 -0.3123 -0.2820

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