GENERAL INFO

Title: 000139677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -391.286506494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 0.3369 -0.0392 0.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5992 -63.8457 -65.2891 0.5116 0.7457 -0.2325

JOB |

Energies

Energy Value Units
SCF Done: -391.286512494 Eh
Zero-point correction 0.253757 Eh
Thermal correction to Energy 0.264873 Eh
Thermal correction to Enthalpy 0.265818 Eh
Thermal correction to Gibbs Free Energy 0.218124 Eh
Sum of electronic and zero-point Energies -391.032756 Eh
Sum of electronic and thermal Energies -391.021639 Eh
Sum of electronic and thermal Enthalpies -391.020695 Eh
Sum of electronic and thermal Free Energies -391.068389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 0.3378 -0.0105 0.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5762 -63.8631 -65.3110 0.4309 0.7928 -0.1397

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