GENERAL INFO

Title: 000007459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4394
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: -392.508497824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0408 -0.0003 0.0938 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2035 -66.2551 -64.9160 -0.0009 0.1884 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -392.508495989 Eh
Zero-point correction 0.276868 Eh
Thermal correction to Energy 0.288577 Eh
Thermal correction to Enthalpy 0.289521 Eh
Thermal correction to Gibbs Free Energy 0.240019 Eh
Sum of electronic and zero-point Energies -392.231628 Eh
Sum of electronic and thermal Energies -392.219919 Eh
Sum of electronic and thermal Enthalpies -392.218975 Eh
Sum of electronic and thermal Free Energies -392.268477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 0.0003 -0.0940 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2034 -66.2551 -64.9151 0.0006 -0.1973 0.0004

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