GENERAL INFO

Title: 000141340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -548.309651103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 0.0230 -0.0427 0.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1168 -90.6689 -90.4305 0.1041 0.1016 0.0810

JOB |

Energies

Energy Value Units
SCF Done: -548.309639121 Eh
Zero-point correction 0.369454 Eh
Thermal correction to Energy 0.384181 Eh
Thermal correction to Enthalpy 0.385125 Eh
Thermal correction to Gibbs Free Energy 0.329694 Eh
Sum of electronic and zero-point Energies -547.940185 Eh
Sum of electronic and thermal Energies -547.925458 Eh
Sum of electronic and thermal Enthalpies -547.924514 Eh
Sum of electronic and thermal Free Energies -547.979945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0348 0.0214 0.0426 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1037 -90.6634 -90.4497 -0.1282 0.1224 -0.0857

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