GENERAL INFO

Title: 000102443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82038
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: -390.085331779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3353 0.4136 -0.0898 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3964 -60.5315 -64.7673 -0.3041 0.9867 -0.3871

JOB |

Energies

Energy Value Units
SCF Done: -390.085325812 Eh
Zero-point correction 0.230444 Eh
Thermal correction to Energy 0.241799 Eh
Thermal correction to Enthalpy 0.242743 Eh
Thermal correction to Gibbs Free Energy 0.193500 Eh
Sum of electronic and zero-point Energies -389.854882 Eh
Sum of electronic and thermal Energies -389.843527 Eh
Sum of electronic and thermal Enthalpies -389.842582 Eh
Sum of electronic and thermal Free Energies -389.891826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 -0.4191 -0.0682 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4054 -60.5331 -64.7729 -0.3432 -1.0068 0.2035

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