GENERAL INFO

Title: 000296894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18
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: -391.297295928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 -0.0068 -0.0798 0.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1788 -64.4397 -64.5021 0.2888 -0.1177 0.3848

JOB |

Energies

Energy Value Units
SCF Done: -391.297334686 Eh
Zero-point correction 0.256080 Eh
Thermal correction to Energy 0.266042 Eh
Thermal correction to Enthalpy 0.266986 Eh
Thermal correction to Gibbs Free Energy 0.222298 Eh
Sum of electronic and zero-point Energies -391.041254 Eh
Sum of electronic and thermal Energies -391.031293 Eh
Sum of electronic and thermal Enthalpies -391.030348 Eh
Sum of electronic and thermal Free Energies -391.075036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 0.0011 -0.0803 0.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1841 -64.4843 -64.4453 0.3018 0.1062 -0.3822

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