GENERAL INFO

Title: 000219794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.285530385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 3.2263 -0.3110 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7935 -67.7906 -62.6698 -0.3546 -3.1932 -1.2618

JOB |

Energies

Energy Value Units
SCF Done: -464.285510453 Eh
Zero-point correction 0.226118 Eh
Thermal correction to Energy 0.239112 Eh
Thermal correction to Enthalpy 0.240056 Eh
Thermal correction to Gibbs Free Energy 0.184226 Eh
Sum of electronic and zero-point Energies -464.059392 Eh
Sum of electronic and thermal Energies -464.046399 Eh
Sum of electronic and thermal Enthalpies -464.045455 Eh
Sum of electronic and thermal Free Energies -464.101285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 -3.1385 0.7841 3.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5153 -68.4529 -62.6343 0.7372 3.1132 -0.2232

Report data Creative Commons License
This HTML file Creative Commons License