GENERAL INFO

Title: 000076838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48496
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: -548.321285410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0672 0.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4910 -90.4892 -89.4774 0.0622 0.0013 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -548.321305540 Eh
Zero-point correction 0.371024 Eh
Thermal correction to Energy 0.385406 Eh
Thermal correction to Enthalpy 0.386351 Eh
Thermal correction to Gibbs Free Energy 0.329488 Eh
Sum of electronic and zero-point Energies -547.950281 Eh
Sum of electronic and thermal Energies -547.935899 Eh
Sum of electronic and thermal Enthalpies -547.934955 Eh
Sum of electronic and thermal Free Energies -547.991818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0672 0.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4892 -90.4906 -89.4754 0.0724 0.0006 0.0002

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