GENERAL INFO

Title: 000043943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29045
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: -511.446158040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0467 -0.0589 0.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0284 -87.8099 -86.9586 0.2339 -0.2589 -0.0938

JOB |

Energies

Energy Value Units
SCF Done: -511.446141031 Eh
Zero-point correction 0.380132 Eh
Thermal correction to Energy 0.398459 Eh
Thermal correction to Enthalpy 0.399403 Eh
Thermal correction to Gibbs Free Energy 0.332096 Eh
Sum of electronic and zero-point Energies -511.066009 Eh
Sum of electronic and thermal Energies -511.047682 Eh
Sum of electronic and thermal Enthalpies -511.046738 Eh
Sum of electronic and thermal Free Energies -511.114045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0430 -0.0615 0.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0118 -87.8403 -86.9478 0.2288 0.2610 0.0335

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