GENERAL INFO

Title: 000142187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76583
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: -391.282581987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1288 0.2637 0.0622 0.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3366 -63.5099 -64.6270 -0.9830 0.2729 -0.3107

JOB |

Energies

Energy Value Units
SCF Done: -391.282569941 Eh
Zero-point correction 0.253200 Eh
Thermal correction to Energy 0.264828 Eh
Thermal correction to Enthalpy 0.265773 Eh
Thermal correction to Gibbs Free Energy 0.215075 Eh
Sum of electronic and zero-point Energies -391.029370 Eh
Sum of electronic and thermal Energies -391.017741 Eh
Sum of electronic and thermal Enthalpies -391.016797 Eh
Sum of electronic and thermal Free Energies -391.067495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1235 -0.2664 0.0615 0.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3185 -63.5663 -64.6338 -1.0421 -0.2660 0.2957

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