GENERAL INFO

Title: 000276115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22
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: -545.920165115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 -0.3154 -0.0174 0.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6372 -85.5286 -83.3975 3.6210 -0.4147 0.9972

JOB |

Energies

Energy Value Units
SCF Done: -545.920195022 Eh
Zero-point correction 0.321127 Eh
Thermal correction to Energy 0.336904 Eh
Thermal correction to Enthalpy 0.337848 Eh
Thermal correction to Gibbs Free Energy 0.276140 Eh
Sum of electronic and zero-point Energies -545.599068 Eh
Sum of electronic and thermal Energies -545.583291 Eh
Sum of electronic and thermal Enthalpies -545.582347 Eh
Sum of electronic and thermal Free Energies -545.644055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 0.3198 -0.0383 0.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9464 -85.4992 -83.2365 3.3962 -0.2329 -0.6470

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