GENERAL INFO

Title: 000275153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20
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: -658.909327079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 0.2285 -0.0889 0.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7460 -99.7272 -96.6773 0.1959 -3.9493 -0.7712

JOB |

Energies

Energy Value Units
SCF Done: -658.909248799 Eh
Zero-point correction 0.314128 Eh
Thermal correction to Energy 0.330980 Eh
Thermal correction to Enthalpy 0.331924 Eh
Thermal correction to Gibbs Free Energy 0.266771 Eh
Sum of electronic and zero-point Energies -658.595121 Eh
Sum of electronic and thermal Energies -658.578269 Eh
Sum of electronic and thermal Enthalpies -658.577325 Eh
Sum of electronic and thermal Free Energies -658.642478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 -0.1609 -0.1882 0.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2095 -97.8859 -100.0573 -3.9848 0.5859 0.4492

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