GENERAL INFO

Title: 000143629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.480063727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 0.0329 0.1916 0.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2731 -67.3605 -64.4572 1.2330 -0.3844 0.7388

JOB |

Energies

Energy Value Units
SCF Done: -392.480011779 Eh
Zero-point correction 0.273319 Eh
Thermal correction to Energy 0.287046 Eh
Thermal correction to Enthalpy 0.287990 Eh
Thermal correction to Gibbs Free Energy 0.233439 Eh
Sum of electronic and zero-point Energies -392.206692 Eh
Sum of electronic and thermal Energies -392.192966 Eh
Sum of electronic and thermal Enthalpies -392.192022 Eh
Sum of electronic and thermal Free Energies -392.246573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1031 0.0267 0.1874 0.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3645 -67.2448 -64.4879 1.3513 -0.4033 0.7536

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