GENERAL INFO

Title: 000099778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.243584024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 -0.6257 -2.0555 2.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1989 -62.0885 -61.5472 -2.0150 -1.2029 1.2674

JOB |

Energies

Energy Value Units
SCF Done: -464.243569131 Eh
Zero-point correction 0.224914 Eh
Thermal correction to Energy 0.238279 Eh
Thermal correction to Enthalpy 0.239224 Eh
Thermal correction to Gibbs Free Energy 0.184155 Eh
Sum of electronic and zero-point Energies -464.018655 Eh
Sum of electronic and thermal Energies -464.005290 Eh
Sum of electronic and thermal Enthalpies -464.004346 Eh
Sum of electronic and thermal Free Energies -464.059414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0793 0.8411 2.0395 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7436 -62.4872 -61.4922 1.0567 1.2439 1.0876

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