GENERAL INFO

Title: 000252328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20
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: -392.507491704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 -0.0729 -0.0038 0.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7155 -66.3687 -64.8271 -0.2228 0.2466 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -392.507513963 Eh
Zero-point correction 0.278003 Eh
Thermal correction to Energy 0.289524 Eh
Thermal correction to Enthalpy 0.290468 Eh
Thermal correction to Gibbs Free Energy 0.241261 Eh
Sum of electronic and zero-point Energies -392.229511 Eh
Sum of electronic and thermal Energies -392.217990 Eh
Sum of electronic and thermal Enthalpies -392.217046 Eh
Sum of electronic and thermal Free Energies -392.266253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -0.0718 0.0046 0.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7207 -66.3585 -64.8255 0.2138 0.2379 0.0184

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