GENERAL INFO

Title: 000297933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188785
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: -505.468070230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 0.0237 -0.0235 0.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2341 -81.6161 -76.7302 -0.0354 0.0599 3.4525

JOB |

Energies

Energy Value Units
SCF Done: -505.468024343 Eh
Zero-point correction 0.274917 Eh
Thermal correction to Energy 0.286700 Eh
Thermal correction to Enthalpy 0.287644 Eh
Thermal correction to Gibbs Free Energy 0.236376 Eh
Sum of electronic and zero-point Energies -505.193108 Eh
Sum of electronic and thermal Energies -505.181325 Eh
Sum of electronic and thermal Enthalpies -505.180381 Eh
Sum of electronic and thermal Free Energies -505.231648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 -0.0314 -0.0155 0.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4359 -83.2052 -75.1418 -0.0609 -0.0418 -1.2782

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