GENERAL INFO

Title: 000035363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -353.256053946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1171 -0.0048 -0.0751 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9219 -59.4333 -59.0327 -0.0970 0.1055 -0.2773

JOB |

Energies

Energy Value Units
SCF Done: -353.256060208 Eh
Zero-point correction 0.249375 Eh
Thermal correction to Energy 0.259450 Eh
Thermal correction to Enthalpy 0.260394 Eh
Thermal correction to Gibbs Free Energy 0.215668 Eh
Sum of electronic and zero-point Energies -353.006685 Eh
Sum of electronic and thermal Energies -352.996610 Eh
Sum of electronic and thermal Enthalpies -352.995666 Eh
Sum of electronic and thermal Free Energies -353.040393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1169 -0.0026 -0.0756 0.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9186 -59.4308 -59.0282 -0.0848 0.1003 -0.2786

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