GENERAL INFO

Title: 000007460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4393
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: -390.077329210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2474 0.0919 0.0017 0.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6645 -60.9061 -64.8617 0.3122 -0.3114 0.9675

JOB |

Energies

Energy Value Units
SCF Done: -390.077329126 Eh
Zero-point correction 0.230130 Eh
Thermal correction to Energy 0.241208 Eh
Thermal correction to Enthalpy 0.242153 Eh
Thermal correction to Gibbs Free Energy 0.194051 Eh
Sum of electronic and zero-point Energies -389.847199 Eh
Sum of electronic and thermal Energies -389.836121 Eh
Sum of electronic and thermal Enthalpies -389.835177 Eh
Sum of electronic and thermal Free Energies -389.883279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 0.0910 -0.0023 0.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7063 -60.8587 -64.9107 0.2916 -0.3373 0.8542

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