GENERAL INFO

Title: 000136143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69871
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: -353.236023173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0010 0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8041 -58.8050 -58.9648 -0.0009 0.0028 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -353.236037683 Eh
Zero-point correction 0.252213 Eh
Thermal correction to Energy 0.261445 Eh
Thermal correction to Enthalpy 0.262389 Eh
Thermal correction to Gibbs Free Energy 0.219058 Eh
Sum of electronic and zero-point Energies -352.983825 Eh
Sum of electronic and thermal Energies -352.974593 Eh
Sum of electronic and thermal Enthalpies -352.973649 Eh
Sum of electronic and thermal Free Energies -353.016980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0008 -0.0002 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8029 -58.8046 -58.9649 0.0003 -0.0040 -0.0005

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