GENERAL INFO

Title: 000044006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.447484076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 0.0487 0.0250 0.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0634 -87.7419 -87.3733 -0.0513 0.2890 0.1475

JOB |

Energies

Energy Value Units
SCF Done: -511.447391383 Eh
Zero-point correction 0.379229 Eh
Thermal correction to Energy 0.397578 Eh
Thermal correction to Enthalpy 0.398522 Eh
Thermal correction to Gibbs Free Energy 0.330861 Eh
Sum of electronic and zero-point Energies -511.068162 Eh
Sum of electronic and thermal Energies -511.049813 Eh
Sum of electronic and thermal Enthalpies -511.048869 Eh
Sum of electronic and thermal Free Energies -511.116530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -0.0425 -0.0342 0.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0665 -87.7838 -87.3286 0.1136 -0.2736 0.0641

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