GENERAL INFO

Title: 000092978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.691874512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0467 -0.1967 -0.0559 0.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1716 -67.6166 -67.0354 0.2598 0.6769 0.3797

JOB |

Energies

Energy Value Units
SCF Done: -393.691842721 Eh
Zero-point correction 0.296909 Eh
Thermal correction to Energy 0.310837 Eh
Thermal correction to Enthalpy 0.311781 Eh
Thermal correction to Gibbs Free Energy 0.256013 Eh
Sum of electronic and zero-point Energies -393.394934 Eh
Sum of electronic and thermal Energies -393.381005 Eh
Sum of electronic and thermal Enthalpies -393.380061 Eh
Sum of electronic and thermal Free Energies -393.435829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -0.0612 -0.1952 0.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1832 -67.5526 -67.0802 -0.4136 0.5857 -0.4191

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