GENERAL INFO

Title: 000109099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.908299654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6059 1.3955 0.9206 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6363 -97.1899 -83.7867 3.9911 2.5729 -3.4533

JOB |

Energies

Energy Value Units
SCF Done: -582.908315134 Eh
Zero-point correction 0.316079 Eh
Thermal correction to Energy 0.334111 Eh
Thermal correction to Enthalpy 0.335055 Eh
Thermal correction to Gibbs Free Energy 0.267775 Eh
Sum of electronic and zero-point Energies -582.592237 Eh
Sum of electronic and thermal Energies -582.574204 Eh
Sum of electronic and thermal Enthalpies -582.573260 Eh
Sum of electronic and thermal Free Energies -582.640540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8584 -1.2469 -0.9329 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9738 -97.9091 -83.2318 -0.0346 -2.0417 -3.2967

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