GENERAL INFO

Title: 000039499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26240
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: -511.444714512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.1238 -0.0463 0.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3858 -87.0175 -87.5095 0.4574 0.1865 0.2914

JOB |

Energies

Energy Value Units
SCF Done: -511.444670601 Eh
Zero-point correction 0.379787 Eh
Thermal correction to Energy 0.397959 Eh
Thermal correction to Enthalpy 0.398903 Eh
Thermal correction to Gibbs Free Energy 0.332510 Eh
Sum of electronic and zero-point Energies -511.064883 Eh
Sum of electronic and thermal Energies -511.046712 Eh
Sum of electronic and thermal Enthalpies -511.045768 Eh
Sum of electronic and thermal Free Energies -511.112161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 0.1252 0.0424 0.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3990 -87.0250 -87.4887 -0.4361 0.1922 -0.3100

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