GENERAL INFO

Title: 000174766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 2
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: -811.553625857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7864 -0.6586 -1.7287 4.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8963 -109.4358 -115.2665 -7.1471 -4.9751 3.6386

JOB |

Energies

Energy Value Units
SCF Done: -811.553649103 Eh
Zero-point correction 0.366962 Eh
Thermal correction to Energy 0.387264 Eh
Thermal correction to Enthalpy 0.388209 Eh
Thermal correction to Gibbs Free Energy 0.320582 Eh
Sum of electronic and zero-point Energies -811.186688 Eh
Sum of electronic and thermal Energies -811.166385 Eh
Sum of electronic and thermal Enthalpies -811.165441 Eh
Sum of electronic and thermal Free Energies -811.233067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8448 0.7161 1.5684 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5210 -108.9344 -115.3463 7.2643 4.0714 3.5045

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