GENERAL INFO

Title: 000110446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.043690830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5466 -0.4326 0.1129 0.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8564 -61.5490 -58.3205 0.4275 -0.5080 0.2693

JOB |

Energies

Energy Value Units
SCF Done: -390.043655572 Eh
Zero-point correction 0.227391 Eh
Thermal correction to Energy 0.239962 Eh
Thermal correction to Enthalpy 0.240906 Eh
Thermal correction to Gibbs Free Energy 0.186579 Eh
Sum of electronic and zero-point Energies -389.816265 Eh
Sum of electronic and thermal Energies -389.803694 Eh
Sum of electronic and thermal Enthalpies -389.802750 Eh
Sum of electronic and thermal Free Energies -389.857077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5094 -0.4786 0.1030 0.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8932 -61.4734 -58.3579 -0.0608 -0.7830 0.2386

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