GENERAL INFO

Title: 000028475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23042
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: -511.447613133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0455 0.0655 0.0404 0.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5093 -87.2527 -86.8343 -0.6368 0.0422 0.1298

JOB |

Energies

Energy Value Units
SCF Done: -511.447608102 Eh
Zero-point correction 0.380285 Eh
Thermal correction to Energy 0.398580 Eh
Thermal correction to Enthalpy 0.399524 Eh
Thermal correction to Gibbs Free Energy 0.332578 Eh
Sum of electronic and zero-point Energies -511.067323 Eh
Sum of electronic and thermal Energies -511.049028 Eh
Sum of electronic and thermal Enthalpies -511.048084 Eh
Sum of electronic and thermal Free Energies -511.115030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 -0.0648 0.0413 0.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5094 -87.2527 -86.8287 -0.6392 -0.0214 -0.1208

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