GENERAL INFO

Title: 000284298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20
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: -582.763012648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 0.5083 0.1083 0.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6909 -92.3597 -88.3882 -1.9407 -0.2990 4.4280

JOB |

Energies

Energy Value Units
SCF Done: -582.763041645 Eh
Zero-point correction 0.306847 Eh
Thermal correction to Energy 0.320364 Eh
Thermal correction to Enthalpy 0.321308 Eh
Thermal correction to Gibbs Free Energy 0.266705 Eh
Sum of electronic and zero-point Energies -582.456194 Eh
Sum of electronic and thermal Energies -582.442678 Eh
Sum of electronic and thermal Enthalpies -582.441734 Eh
Sum of electronic and thermal Free Energies -582.496337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4145 0.3523 0.4015 0.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6593 -85.7304 -95.2249 1.1719 1.6585 0.7542

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