GENERAL INFO

Title: 000137722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70776
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: -390.016856365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4480 0.3375 -0.0848 1.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6199 -64.4653 -61.3967 -2.2526 -0.6178 0.9598

JOB |

Energies

Energy Value Units
SCF Done: -390.016870208 Eh
Zero-point correction 0.227123 Eh
Thermal correction to Energy 0.239991 Eh
Thermal correction to Enthalpy 0.240935 Eh
Thermal correction to Gibbs Free Energy 0.186797 Eh
Sum of electronic and zero-point Energies -389.789747 Eh
Sum of electronic and thermal Energies -389.776880 Eh
Sum of electronic and thermal Enthalpies -389.775935 Eh
Sum of electronic and thermal Free Energies -389.830073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4450 0.3350 0.1324 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5354 -64.1710 -61.6691 2.2006 -0.4257 -1.2822

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