GENERAL INFO

Title: 000108961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.933627104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5933 -0.8627 2.0727 2.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8535 -101.3275 -120.8831 5.2761 -2.3044 5.2102

JOB |

Energies

Energy Value Units
SCF Done: -813.933634528 Eh
Zero-point correction 0.411204 Eh
Thermal correction to Energy 0.433719 Eh
Thermal correction to Enthalpy 0.434664 Eh
Thermal correction to Gibbs Free Energy 0.358512 Eh
Sum of electronic and zero-point Energies -813.522430 Eh
Sum of electronic and thermal Energies -813.499915 Eh
Sum of electronic and thermal Enthalpies -813.498971 Eh
Sum of electronic and thermal Free Energies -813.575123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 -1.0215 2.0358 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9445 -102.3481 -120.3675 6.2305 -2.2167 6.4485

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