GENERAL INFO

Title: 000028474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23032
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: -511.448592692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 0.0091 0.0003 0.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6122 -87.7870 -86.5558 -0.0150 -0.3985 0.1475

JOB |

Energies

Energy Value Units
SCF Done: -511.448596102 Eh
Zero-point correction 0.379857 Eh
Thermal correction to Energy 0.398105 Eh
Thermal correction to Enthalpy 0.399049 Eh
Thermal correction to Gibbs Free Energy 0.332465 Eh
Sum of electronic and zero-point Energies -511.068739 Eh
Sum of electronic and thermal Energies -511.050491 Eh
Sum of electronic and thermal Enthalpies -511.049547 Eh
Sum of electronic and thermal Free Energies -511.116131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -0.0090 -0.0002 0.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6149 -87.7849 -86.5553 0.0154 0.3907 0.1577

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