GENERAL INFO

Title: 000142600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -508.994845363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0661 -0.2245 0.0802 0.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8685 -84.3861 -83.9648 4.2632 0.4001 0.4702

JOB |

Energies

Energy Value Units
SCF Done: -508.994770713 Eh
Zero-point correction 0.334788 Eh
Thermal correction to Energy 0.351395 Eh
Thermal correction to Enthalpy 0.352340 Eh
Thermal correction to Gibbs Free Energy 0.289180 Eh
Sum of electronic and zero-point Energies -508.659983 Eh
Sum of electronic and thermal Energies -508.643375 Eh
Sum of electronic and thermal Enthalpies -508.642431 Eh
Sum of electronic and thermal Free Energies -508.705590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0955 0.2110 0.0876 0.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8734 -83.3924 -84.0208 4.8172 0.1923 -0.2079

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