GENERAL INFO

Title: 000143209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75781
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: -548.323178701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0586 0.0071 -0.0496 0.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0242 -90.7383 -89.5392 0.4861 -0.6069 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -548.323173847 Eh
Zero-point correction 0.369966 Eh
Thermal correction to Energy 0.384636 Eh
Thermal correction to Enthalpy 0.385580 Eh
Thermal correction to Gibbs Free Energy 0.328072 Eh
Sum of electronic and zero-point Energies -547.953208 Eh
Sum of electronic and thermal Energies -547.938538 Eh
Sum of electronic and thermal Enthalpies -547.937594 Eh
Sum of electronic and thermal Free Energies -547.995101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 0.0074 0.0498 0.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0210 -90.7358 -89.5426 -0.4856 -0.6109 -0.0422

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