GENERAL INFO

Title: 000112817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.180463876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 0.1016 -0.1090 0.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2056 -80.8740 -81.3553 -0.4887 0.2678 -0.3257

JOB |

Energies

Energy Value Units
SCF Done: -472.180398603 Eh
Zero-point correction 0.351479 Eh
Thermal correction to Energy 0.367706 Eh
Thermal correction to Enthalpy 0.368650 Eh
Thermal correction to Gibbs Free Energy 0.310041 Eh
Sum of electronic and zero-point Energies -471.828920 Eh
Sum of electronic and thermal Energies -471.812693 Eh
Sum of electronic and thermal Enthalpies -471.811749 Eh
Sum of electronic and thermal Free Energies -471.870357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 0.1430 -0.0444 0.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1951 -81.0107 -81.2247 0.4557 -0.3276 -0.3846

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