GENERAL INFO

Title: 000022734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16507
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: -464.305382106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 1.0579 -0.9567 1.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1549 -66.4591 -64.5394 -3.0904 2.1335 3.1504

JOB |

Energies

Energy Value Units
SCF Done: -464.305334491 Eh
Zero-point correction 0.227382 Eh
Thermal correction to Energy 0.240016 Eh
Thermal correction to Enthalpy 0.240960 Eh
Thermal correction to Gibbs Free Energy 0.186010 Eh
Sum of electronic and zero-point Energies -464.077952 Eh
Sum of electronic and thermal Energies -464.065318 Eh
Sum of electronic and thermal Enthalpies -464.064374 Eh
Sum of electronic and thermal Free Energies -464.119324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 1.0212 -1.0071 1.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1572 -66.2522 -64.8758 -3.0095 2.2362 3.2896

Report data Creative Commons License
This HTML file Creative Commons License