GENERAL INFO

Title: 000137611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70868
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: -509.028689413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.4815 0.0004 0.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5568 -83.9360 -84.8431 -0.0078 1.3299 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -509.028685914 Eh
Zero-point correction 0.340410 Eh
Thermal correction to Energy 0.354564 Eh
Thermal correction to Enthalpy 0.355508 Eh
Thermal correction to Gibbs Free Energy 0.300086 Eh
Sum of electronic and zero-point Energies -508.688276 Eh
Sum of electronic and thermal Energies -508.674122 Eh
Sum of electronic and thermal Enthalpies -508.673178 Eh
Sum of electronic and thermal Free Energies -508.728600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4815 -0.0003 0.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5496 -83.9879 -84.8503 0.0017 -1.3210 -0.0021

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