GENERAL INFO

Title: 000095410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60985
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: -389.098717333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8917 -0.7170 1.6420 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5360 -56.5664 -58.2357 -2.2792 5.4974 1.7480

JOB |

Energies

Energy Value Units
SCF Done: -389.098727538 Eh
Zero-point correction 0.221519 Eh
Thermal correction to Energy 0.232765 Eh
Thermal correction to Enthalpy 0.233709 Eh
Thermal correction to Gibbs Free Energy 0.185594 Eh
Sum of electronic and zero-point Energies -388.877209 Eh
Sum of electronic and thermal Energies -388.865963 Eh
Sum of electronic and thermal Enthalpies -388.865018 Eh
Sum of electronic and thermal Free Energies -388.913133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 0.7131 1.6636 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6241 -56.6077 -58.4234 -2.3842 -5.6369 -1.9281

Report data Creative Commons License
This HTML file Creative Commons License