GENERAL INFO

Title: 000010581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7516
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: -390.079738763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -0.5996 -0.2927 0.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1441 -61.4269 -64.8122 -0.1942 -1.0208 1.8298

JOB |

Energies

Energy Value Units
SCF Done: -390.079749404 Eh
Zero-point correction 0.229805 Eh
Thermal correction to Energy 0.240803 Eh
Thermal correction to Enthalpy 0.241747 Eh
Thermal correction to Gibbs Free Energy 0.194959 Eh
Sum of electronic and zero-point Energies -389.849944 Eh
Sum of electronic and thermal Energies -389.838947 Eh
Sum of electronic and thermal Enthalpies -389.838003 Eh
Sum of electronic and thermal Free Energies -389.884791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1127 -0.5826 0.3205 0.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0807 -61.7217 -64.6843 0.1972 -0.9210 -1.9448

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