GENERAL INFO

Title: 000292100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181363
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: -505.481397748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5636 0.1522 -0.0520 0.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7149 -81.8872 -76.8070 1.3191 0.3425 -3.7162

JOB |

Energies

Energy Value Units
SCF Done: -505.481439512 Eh
Zero-point correction 0.273942 Eh
Thermal correction to Energy 0.285954 Eh
Thermal correction to Enthalpy 0.286898 Eh
Thermal correction to Gibbs Free Energy 0.235664 Eh
Sum of electronic and zero-point Energies -505.207498 Eh
Sum of electronic and thermal Energies -505.195485 Eh
Sum of electronic and thermal Enthalpies -505.194541 Eh
Sum of electronic and thermal Free Energies -505.245776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 0.1386 -0.0886 0.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9178 -83.3646 -75.3058 1.3926 0.0185 -1.9912

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