GENERAL INFO

Title: 000020658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -624.419991232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 -0.2888 0.2356 0.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9981 -98.1769 -96.9926 2.4759 0.7913 -0.8010

JOB |

Energies

Energy Value Units
SCF Done: -624.419971764 Eh
Zero-point correction 0.377357 Eh
Thermal correction to Energy 0.395818 Eh
Thermal correction to Enthalpy 0.396762 Eh
Thermal correction to Gibbs Free Energy 0.328870 Eh
Sum of electronic and zero-point Energies -624.042615 Eh
Sum of electronic and thermal Energies -624.024154 Eh
Sum of electronic and thermal Enthalpies -624.023210 Eh
Sum of electronic and thermal Free Energies -624.091101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1677 0.2911 -0.2400 0.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1753 -98.1133 -96.9724 -2.2200 -0.8615 -0.7604

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