GENERAL INFO

Title: 000013616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9896
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: -464.271768745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 0.0841 0.2146 0.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7926 -57.6433 -66.0387 -0.1153 2.4867 0.3159

JOB |

Energies

Energy Value Units
SCF Done: -464.271784483 Eh
Zero-point correction 0.229708 Eh
Thermal correction to Energy 0.240752 Eh
Thermal correction to Enthalpy 0.241696 Eh
Thermal correction to Gibbs Free Energy 0.194122 Eh
Sum of electronic and zero-point Energies -464.042076 Eh
Sum of electronic and thermal Energies -464.031032 Eh
Sum of electronic and thermal Enthalpies -464.030088 Eh
Sum of electronic and thermal Free Energies -464.077663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 0.1029 -0.2073 0.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8053 -57.6435 -66.0371 -0.0470 2.4940 0.2805

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