GENERAL INFO

Title: 000191153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 1
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: -389.118528126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0974 -0.0940 1.5857 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1878 -57.5053 -58.9472 -1.4235 1.1239 2.5871

JOB |

Energies

Energy Value Units
SCF Done: -389.118527320 Eh
Zero-point correction 0.227582 Eh
Thermal correction to Energy 0.236822 Eh
Thermal correction to Enthalpy 0.237766 Eh
Thermal correction to Gibbs Free Energy 0.194056 Eh
Sum of electronic and zero-point Energies -388.890945 Eh
Sum of electronic and thermal Energies -388.881706 Eh
Sum of electronic and thermal Enthalpies -388.880762 Eh
Sum of electronic and thermal Free Energies -388.924471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.0878 1.5863 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1777 -57.4896 -59.0134 -1.4076 -1.1124 -2.5877

Report data Creative Commons License
This HTML file Creative Commons License