GENERAL INFO

Title: 000143208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.323149742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0704 0.1239 0.0466 0.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0360 -90.6816 -89.5804 -0.5271 0.0701 -0.1686

JOB |

Energies

Energy Value Units
SCF Done: -548.323224785 Eh
Zero-point correction 0.370132 Eh
Thermal correction to Energy 0.384756 Eh
Thermal correction to Enthalpy 0.385700 Eh
Thermal correction to Gibbs Free Energy 0.328161 Eh
Sum of electronic and zero-point Energies -547.953092 Eh
Sum of electronic and thermal Energies -547.938469 Eh
Sum of electronic and thermal Enthalpies -547.937525 Eh
Sum of electronic and thermal Free Energies -547.995064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 0.1194 0.0560 0.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0308 -90.6477 -89.6163 -0.5325 0.0510 -0.2522

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