GENERAL INFO

Title: 000135309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69015
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: -464.308820288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 -0.7380 -1.2961 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0361 -57.7598 -68.3570 0.1200 -1.9810 -2.1993

JOB |

Energies

Energy Value Units
SCF Done: -464.308814520 Eh
Zero-point correction 0.227267 Eh
Thermal correction to Energy 0.240084 Eh
Thermal correction to Enthalpy 0.241029 Eh
Thermal correction to Gibbs Free Energy 0.186846 Eh
Sum of electronic and zero-point Energies -464.081548 Eh
Sum of electronic and thermal Energies -464.068730 Eh
Sum of electronic and thermal Enthalpies -464.067786 Eh
Sum of electronic and thermal Free Energies -464.121969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 -0.6842 -1.3293 1.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0346 -57.5985 -68.6251 0.1112 -1.9531 -1.7901

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