GENERAL INFO

Title: 000251263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155178
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: -465.485299057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0721 1.6682 0.4524 4.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2011 -65.7948 -62.8273 -5.0246 -4.4725 0.3651

JOB |

Energies

Energy Value Units
SCF Done: -465.485303399 Eh
Zero-point correction 0.248893 Eh
Thermal correction to Energy 0.261961 Eh
Thermal correction to Enthalpy 0.262905 Eh
Thermal correction to Gibbs Free Energy 0.210229 Eh
Sum of electronic and zero-point Energies -465.236411 Eh
Sum of electronic and thermal Energies -465.223342 Eh
Sum of electronic and thermal Enthalpies -465.222398 Eh
Sum of electronic and thermal Free Energies -465.275075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0497 1.7195 0.4605 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7656 -65.8641 -62.9041 -4.9085 -4.6120 0.2397

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