GENERAL INFO

Title: 000142188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.533400814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1779 0.1992 0.1199 0.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7917 -69.5421 -71.0314 -1.4020 0.3204 -0.7487

JOB |

Energies

Energy Value Units
SCF Done: -430.533391317 Eh
Zero-point correction 0.281836 Eh
Thermal correction to Energy 0.294780 Eh
Thermal correction to Enthalpy 0.295725 Eh
Thermal correction to Gibbs Free Energy 0.241398 Eh
Sum of electronic and zero-point Energies -430.251556 Eh
Sum of electronic and thermal Energies -430.238611 Eh
Sum of electronic and thermal Enthalpies -430.237667 Eh
Sum of electronic and thermal Free Energies -430.291994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 0.2033 0.1136 0.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8368 -69.6094 -70.9884 -1.4429 0.3479 -0.7865

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