GENERAL INFO

Title: 000079926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50953
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: -389.108058445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 -0.3303 1.8782 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4353 -55.3749 -56.7635 -0.8045 2.5755 -3.6742

JOB |

Energies

Energy Value Units
SCF Done: -389.108060391 Eh
Zero-point correction 0.220376 Eh
Thermal correction to Energy 0.232686 Eh
Thermal correction to Enthalpy 0.233630 Eh
Thermal correction to Gibbs Free Energy 0.183170 Eh
Sum of electronic and zero-point Energies -388.887684 Eh
Sum of electronic and thermal Energies -388.875375 Eh
Sum of electronic and thermal Enthalpies -388.874430 Eh
Sum of electronic and thermal Free Energies -388.924891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 -0.1175 -1.9014 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4879 -57.1220 -55.0297 0.1370 -2.6366 -3.5756

Report data Creative Commons License
This HTML file Creative Commons License