GENERAL INFO

Title: 000053083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18
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: -429.279428847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 0.2270 0.1710 0.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5385 -71.0849 -67.3092 -2.2923 -1.0976 0.6037

JOB |

Energies

Energy Value Units
SCF Done: -429.279421603 Eh
Zero-point correction 0.255364 Eh
Thermal correction to Energy 0.270018 Eh
Thermal correction to Enthalpy 0.270962 Eh
Thermal correction to Gibbs Free Energy 0.210508 Eh
Sum of electronic and zero-point Energies -429.024058 Eh
Sum of electronic and thermal Energies -429.009404 Eh
Sum of electronic and thermal Enthalpies -429.008460 Eh
Sum of electronic and thermal Free Energies -429.068914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1129 0.2188 -0.1822 0.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5507 -71.1714 -67.2671 2.2291 -1.2219 -0.3965

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