GENERAL INFO

Title: 000225556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.969519874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 2.1516 2.6431 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6991 -80.1557 -77.3501 -7.1082 -11.4056 -1.9544

JOB |

Energies

Energy Value Units
SCF Done: -543.969519479 Eh
Zero-point correction 0.306598 Eh
Thermal correction to Energy 0.322425 Eh
Thermal correction to Enthalpy 0.323369 Eh
Thermal correction to Gibbs Free Energy 0.262041 Eh
Sum of electronic and zero-point Energies -543.662922 Eh
Sum of electronic and thermal Energies -543.647095 Eh
Sum of electronic and thermal Enthalpies -543.646151 Eh
Sum of electronic and thermal Free Energies -543.707479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 -2.2734 2.5041 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4891 -80.1808 -76.0928 -7.5972 10.6706 1.2621

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