GENERAL INFO

Title: 000008818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.111241653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.2427 0.7111 1.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3178 -65.9315 -61.1006 -4.1422 -1.6866 -2.4005

JOB |

Energies

Energy Value Units
SCF Done: -463.111247695 Eh
Zero-point correction 0.207460 Eh
Thermal correction to Energy 0.218317 Eh
Thermal correction to Enthalpy 0.219261 Eh
Thermal correction to Gibbs Free Energy 0.167708 Eh
Sum of electronic and zero-point Energies -462.903788 Eh
Sum of electronic and thermal Energies -462.892931 Eh
Sum of electronic and thermal Enthalpies -462.891986 Eh
Sum of electronic and thermal Free Energies -462.943540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.2668 -0.6712 1.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2956 -66.1327 -60.9455 4.1820 1.5445 -2.2478

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