GENERAL INFO

Title: 000226397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144171
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: -505.488343454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 0.2813 -0.1902 0.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3394 -76.2026 -82.6999 -0.1436 0.0653 -1.0891

JOB |

Energies

Energy Value Units
SCF Done: -505.488337145 Eh
Zero-point correction 0.270231 Eh
Thermal correction to Energy 0.282844 Eh
Thermal correction to Enthalpy 0.283789 Eh
Thermal correction to Gibbs Free Energy 0.232507 Eh
Sum of electronic and zero-point Energies -505.218106 Eh
Sum of electronic and thermal Energies -505.205493 Eh
Sum of electronic and thermal Enthalpies -505.204549 Eh
Sum of electronic and thermal Free Energies -505.255830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1718 0.2849 0.1929 0.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3712 -76.2256 -82.6796 0.1722 0.0496 1.1390

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