GENERAL INFO

Title: 000028453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23074
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: -511.447859745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 0.0895 0.0791 0.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4598 -86.6135 -87.1401 0.8934 0.5004 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -511.447923731 Eh
Zero-point correction 0.380335 Eh
Thermal correction to Energy 0.397608 Eh
Thermal correction to Enthalpy 0.398552 Eh
Thermal correction to Gibbs Free Energy 0.334717 Eh
Sum of electronic and zero-point Energies -511.067589 Eh
Sum of electronic and thermal Energies -511.050316 Eh
Sum of electronic and thermal Enthalpies -511.049371 Eh
Sum of electronic and thermal Free Energies -511.113207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -0.1025 -0.0631 0.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4729 -86.6007 -87.1309 -0.9536 -0.3390 -0.0521

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