GENERAL INFO

Title: 000219603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20
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: -506.675897554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 -0.0090 0.0377 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3818 -77.1658 -83.6719 -0.0321 2.3732 0.0494

JOB |

Energies

Energy Value Units
SCF Done: -506.675899914 Eh
Zero-point correction 0.291800 Eh
Thermal correction to Energy 0.306800 Eh
Thermal correction to Enthalpy 0.307744 Eh
Thermal correction to Gibbs Free Energy 0.249705 Eh
Sum of electronic and zero-point Energies -506.384100 Eh
Sum of electronic and thermal Energies -506.369100 Eh
Sum of electronic and thermal Enthalpies -506.368156 Eh
Sum of electronic and thermal Free Energies -506.426195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -0.0012 -0.0550 0.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6456 -77.1647 -83.4800 -0.0077 2.6515 -0.0066

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