GENERAL INFO

Title: 000028452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23059
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: -511.450284738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 -0.0833 0.1244 0.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4150 -87.7072 -85.9937 -0.0219 -0.3708 -0.2437

JOB |

Energies

Energy Value Units
SCF Done: -511.450204570 Eh
Zero-point correction 0.379831 Eh
Thermal correction to Energy 0.398201 Eh
Thermal correction to Enthalpy 0.399145 Eh
Thermal correction to Gibbs Free Energy 0.330834 Eh
Sum of electronic and zero-point Energies -511.070373 Eh
Sum of electronic and thermal Energies -511.052004 Eh
Sum of electronic and thermal Enthalpies -511.051060 Eh
Sum of electronic and thermal Free Energies -511.119371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 -0.1037 -0.1082 0.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4211 -87.5744 -86.1137 -0.0422 -0.3488 0.5217

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