GENERAL INFO

Title: 000041200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27562
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: -548.320067390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -0.0714 -0.1644 0.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5356 -90.9857 -89.6933 0.2495 0.0625 -0.1957

JOB |

Energies

Energy Value Units
SCF Done: -548.320111767 Eh
Zero-point correction 0.369545 Eh
Thermal correction to Energy 0.384401 Eh
Thermal correction to Enthalpy 0.385345 Eh
Thermal correction to Gibbs Free Energy 0.328086 Eh
Sum of electronic and zero-point Energies -547.950567 Eh
Sum of electronic and thermal Energies -547.935711 Eh
Sum of electronic and thermal Enthalpies -547.934766 Eh
Sum of electronic and thermal Free Energies -547.992026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 -0.0699 -0.1649 0.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5376 -90.9781 -89.6892 0.2435 0.0670 -0.2001

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