GENERAL INFO

Title: 000011176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7412
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: -464.302075004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 -1.5061 -0.9957 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3303 -66.1835 -63.4194 -1.6019 -2.5664 -3.3916

JOB |

Energies

Energy Value Units
SCF Done: -464.302060348 Eh
Zero-point correction 0.227017 Eh
Thermal correction to Energy 0.239898 Eh
Thermal correction to Enthalpy 0.240842 Eh
Thermal correction to Gibbs Free Energy 0.186274 Eh
Sum of electronic and zero-point Energies -464.075043 Eh
Sum of electronic and thermal Energies -464.062163 Eh
Sum of electronic and thermal Enthalpies -464.061218 Eh
Sum of electronic and thermal Free Energies -464.115787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7624 1.6102 0.8056 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5305 -67.1279 -62.4713 1.9996 2.5959 -2.9305

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