GENERAL INFO

Title: 000028470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23043
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: -511.448709151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 -0.0538 -0.0641 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3540 -87.8395 -86.3204 -0.2926 0.0257 -0.2896

JOB |

Energies

Energy Value Units
SCF Done: -511.448680955 Eh
Zero-point correction 0.379901 Eh
Thermal correction to Energy 0.398130 Eh
Thermal correction to Enthalpy 0.399074 Eh
Thermal correction to Gibbs Free Energy 0.332542 Eh
Sum of electronic and zero-point Energies -511.068780 Eh
Sum of electronic and thermal Energies -511.050551 Eh
Sum of electronic and thermal Enthalpies -511.049607 Eh
Sum of electronic and thermal Free Energies -511.116139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 0.0542 -0.0638 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3563 -87.8427 -86.3125 -0.2868 -0.0203 0.2727

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