GENERAL INFO

Title: 000015508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -392.495101373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 0.1115 -0.0019 0.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7111 -65.9898 -65.5377 -0.4739 0.1459 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -392.495088406 Eh
Zero-point correction 0.278084 Eh
Thermal correction to Energy 0.289581 Eh
Thermal correction to Enthalpy 0.290525 Eh
Thermal correction to Gibbs Free Energy 0.241127 Eh
Sum of electronic and zero-point Energies -392.217005 Eh
Sum of electronic and thermal Energies -392.205508 Eh
Sum of electronic and thermal Enthalpies -392.204564 Eh
Sum of electronic and thermal Free Energies -392.253962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0369 -0.1123 -0.0070 0.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7379 -65.9549 -65.5404 0.4882 -0.1030 -0.0547

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