GENERAL INFO

Title: 000288697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20
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: -468.589421994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 0.3491 0.2316 0.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4025 -73.1306 -77.7693 -0.7745 -1.4619 -0.1150

JOB |

Energies

Energy Value Units
SCF Done: -468.589452335 Eh
Zero-point correction 0.285016 Eh
Thermal correction to Energy 0.299199 Eh
Thermal correction to Enthalpy 0.300143 Eh
Thermal correction to Gibbs Free Energy 0.244882 Eh
Sum of electronic and zero-point Energies -468.304437 Eh
Sum of electronic and thermal Energies -468.290253 Eh
Sum of electronic and thermal Enthalpies -468.289309 Eh
Sum of electronic and thermal Free Energies -468.344570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 0.3749 -0.2192 0.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4571 -73.0254 -77.7869 0.8189 -1.4196 0.1824

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