GENERAL INFO

Title: 000291990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16
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: -390.050286737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -0.3065 0.1428 0.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4963 -62.2717 -63.0973 1.4919 -1.1964 -0.7296

JOB |

Energies

Energy Value Units
SCF Done: -390.050284794 Eh
Zero-point correction 0.226975 Eh
Thermal correction to Energy 0.239541 Eh
Thermal correction to Enthalpy 0.240486 Eh
Thermal correction to Gibbs Free Energy 0.187878 Eh
Sum of electronic and zero-point Energies -389.823310 Eh
Sum of electronic and thermal Energies -389.810743 Eh
Sum of electronic and thermal Enthalpies -389.809799 Eh
Sum of electronic and thermal Free Energies -389.862406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 -0.3113 -0.1294 0.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4585 -62.2388 -63.1565 -1.5465 -1.1401 0.6826

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