GENERAL INFO

Title: 000137799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.036847868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8661 -0.0008 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0866 -65.4910 -62.6561 -0.0004 0.4573 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -390.036850547 Eh
Zero-point correction 0.233407 Eh
Thermal correction to Energy 0.243596 Eh
Thermal correction to Enthalpy 0.244540 Eh
Thermal correction to Gibbs Free Energy 0.198779 Eh
Sum of electronic and zero-point Energies -389.803444 Eh
Sum of electronic and thermal Energies -389.793254 Eh
Sum of electronic and thermal Enthalpies -389.792310 Eh
Sum of electronic and thermal Free Energies -389.838071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.8661 0.0008 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0892 -65.6610 -62.6535 -0.0006 -0.4754 0.0014

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