GENERAL INFO

Title: 000028473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23035
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: -511.446812942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.0007 -0.0003 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7300 -86.4374 -87.5867 0.2147 -0.4920 0.2971

JOB |

Energies

Energy Value Units
SCF Done: -511.446839626 Eh
Zero-point correction 0.380180 Eh
Thermal correction to Energy 0.398370 Eh
Thermal correction to Enthalpy 0.399314 Eh
Thermal correction to Gibbs Free Energy 0.333269 Eh
Sum of electronic and zero-point Energies -511.066659 Eh
Sum of electronic and thermal Energies -511.048470 Eh
Sum of electronic and thermal Enthalpies -511.047525 Eh
Sum of electronic and thermal Free Energies -511.113571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 0.0008 0.0004 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7331 -86.4469 -87.5735 -0.2215 -0.4855 -0.3150

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