GENERAL INFO

Title: 000015167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.240295951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 0.0557 0.0936 0.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2641 -58.8207 -58.9516 0.2149 0.2909 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -353.240274842 Eh
Zero-point correction 0.251191 Eh
Thermal correction to Energy 0.260851 Eh
Thermal correction to Enthalpy 0.261795 Eh
Thermal correction to Gibbs Free Energy 0.217324 Eh
Sum of electronic and zero-point Energies -352.989084 Eh
Sum of electronic and thermal Energies -352.979424 Eh
Sum of electronic and thermal Enthalpies -352.978480 Eh
Sum of electronic and thermal Free Energies -353.022951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -0.0560 0.0924 0.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2722 -58.8188 -58.9410 0.2136 -0.2827 -0.0029

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