GENERAL INFO

Title: 000297000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189290
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: -505.488417805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 0.3095 -0.1762 0.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9146 -75.2456 -82.4533 -0.1915 0.7790 0.4609

JOB |

Energies

Energy Value Units
SCF Done: -505.488416976 Eh
Zero-point correction 0.273499 Eh
Thermal correction to Energy 0.286102 Eh
Thermal correction to Enthalpy 0.287046 Eh
Thermal correction to Gibbs Free Energy 0.233109 Eh
Sum of electronic and zero-point Energies -505.214918 Eh
Sum of electronic and thermal Energies -505.202315 Eh
Sum of electronic and thermal Enthalpies -505.201371 Eh
Sum of electronic and thermal Free Energies -505.255308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 -0.3110 0.1781 0.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8805 -75.2640 -82.4620 0.2011 -0.7987 0.4345

Report data Creative Commons License
This HTML file Creative Commons License