GENERAL INFO

Title: 000079753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2
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: -543.972683852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 0.0263 -0.1359 0.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4188 -74.8553 -78.2959 0.4364 3.7200 -0.3741

JOB |

Energies

Energy Value Units
SCF Done: -543.972670418 Eh
Zero-point correction 0.304098 Eh
Thermal correction to Energy 0.320339 Eh
Thermal correction to Enthalpy 0.321283 Eh
Thermal correction to Gibbs Free Energy 0.260188 Eh
Sum of electronic and zero-point Energies -543.668573 Eh
Sum of electronic and thermal Energies -543.652332 Eh
Sum of electronic and thermal Enthalpies -543.651387 Eh
Sum of electronic and thermal Free Energies -543.712483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -0.0254 0.1426 0.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8917 -74.8674 -78.8200 -0.4069 -3.3955 -0.4367

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