GENERAL INFO

Title: 000228882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18
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: -505.486839909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7776 0.5014 0.0842 0.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0519 -75.6021 -82.4204 1.1220 -0.3512 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -505.486816850 Eh
Zero-point correction 0.271283 Eh
Thermal correction to Energy 0.284392 Eh
Thermal correction to Enthalpy 0.285336 Eh
Thermal correction to Gibbs Free Energy 0.232125 Eh
Sum of electronic and zero-point Energies -505.215534 Eh
Sum of electronic and thermal Energies -505.202425 Eh
Sum of electronic and thermal Enthalpies -505.201481 Eh
Sum of electronic and thermal Free Energies -505.254692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 0.5161 -0.0885 0.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2366 -75.6977 -82.4160 -1.2627 -0.3691 -0.0267

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