GENERAL INFO

Title: 000138916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71691
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: -391.285160305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0694 0.0343 0.2421 0.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8081 -63.1717 -64.4451 -0.2132 -1.5185 -0.1939

JOB |

Energies

Energy Value Units
SCF Done: -391.285156757 Eh
Zero-point correction 0.254665 Eh
Thermal correction to Energy 0.265979 Eh
Thermal correction to Enthalpy 0.266923 Eh
Thermal correction to Gibbs Free Energy 0.218056 Eh
Sum of electronic and zero-point Energies -391.030492 Eh
Sum of electronic and thermal Energies -391.019178 Eh
Sum of electronic and thermal Enthalpies -391.018233 Eh
Sum of electronic and thermal Free Energies -391.067100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 0.0348 -0.2435 0.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7515 -63.1783 -64.4988 0.1962 -1.4886 0.2219

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