GENERAL INFO

Title: 000079022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51717
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: -390.077421335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 0.0491 0.0519 0.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5696 -62.9190 -61.8126 0.0991 0.5774 -0.5382

JOB |

Energies

Energy Value Units
SCF Done: -390.077436962 Eh
Zero-point correction 0.232356 Eh
Thermal correction to Energy 0.242004 Eh
Thermal correction to Enthalpy 0.242948 Eh
Thermal correction to Gibbs Free Energy 0.198906 Eh
Sum of electronic and zero-point Energies -389.845081 Eh
Sum of electronic and thermal Energies -389.835433 Eh
Sum of electronic and thermal Enthalpies -389.834489 Eh
Sum of electronic and thermal Free Energies -389.878531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 -0.0469 0.0511 0.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5642 -62.9498 -61.7844 0.1322 -0.5960 0.4780

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