GENERAL INFO

Title: 000232578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.451979731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5872 -64.2344 -63.0937 -9.9485 -0.0056 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -465.451979293 Eh
Zero-point correction 0.249233 Eh
Thermal correction to Energy 0.262965 Eh
Thermal correction to Enthalpy 0.263909 Eh
Thermal correction to Gibbs Free Energy 0.207350 Eh
Sum of electronic and zero-point Energies -465.202747 Eh
Sum of electronic and thermal Energies -465.189014 Eh
Sum of electronic and thermal Enthalpies -465.188070 Eh
Sum of electronic and thermal Free Energies -465.244629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5192 -64.3025 -63.0937 -9.9220 0.0011 0.0001

Report data Creative Commons License
This HTML file Creative Commons License