GENERAL INFO

Title: 000041181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.921516954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4259 -0.5053 -0.0565 0.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0910 -84.6183 -90.8896 -1.0604 0.3372 -2.0291

JOB |

Energies

Energy Value Units
SCF Done: -545.921524612 Eh
Zero-point correction 0.320958 Eh
Thermal correction to Energy 0.336904 Eh
Thermal correction to Enthalpy 0.337849 Eh
Thermal correction to Gibbs Free Energy 0.277106 Eh
Sum of electronic and zero-point Energies -545.600566 Eh
Sum of electronic and thermal Energies -545.584620 Eh
Sum of electronic and thermal Enthalpies -545.583676 Eh
Sum of electronic and thermal Free Energies -545.644418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 0.5834 -0.0327 0.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7335 -85.3027 -90.7576 -0.9538 -0.7101 2.0991

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