GENERAL INFO

Title: 000094685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 1
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: -736.238582040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3899 0.3594 1.7237 2.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3658 -107.0736 -112.7236 -0.4991 -7.9808 -4.2917

JOB |

Energies

Energy Value Units
SCF Done: -736.238570409 Eh
Zero-point correction 0.357429 Eh
Thermal correction to Energy 0.379860 Eh
Thermal correction to Enthalpy 0.380804 Eh
Thermal correction to Gibbs Free Energy 0.301626 Eh
Sum of electronic and zero-point Energies -735.881141 Eh
Sum of electronic and thermal Energies -735.858711 Eh
Sum of electronic and thermal Enthalpies -735.857766 Eh
Sum of electronic and thermal Free Energies -735.936945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3871 -0.1071 -1.7613 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8172 -107.2117 -112.7188 0.8905 8.5837 -2.9240

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