GENERAL INFO

Title: 000019540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15464
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: -392.501258399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -0.0197 0.0885 0.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2463 -66.0143 -64.3059 0.1362 -0.1973 0.3897

JOB |

Energies

Energy Value Units
SCF Done: -392.501250073 Eh
Zero-point correction 0.277067 Eh
Thermal correction to Energy 0.288447 Eh
Thermal correction to Enthalpy 0.289392 Eh
Thermal correction to Gibbs Free Energy 0.238844 Eh
Sum of electronic and zero-point Energies -392.224184 Eh
Sum of electronic and thermal Energies -392.212803 Eh
Sum of electronic and thermal Enthalpies -392.211858 Eh
Sum of electronic and thermal Free Energies -392.262406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.0209 -0.0881 0.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2447 -66.0245 -64.2930 -0.1312 0.1880 0.3632

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