GENERAL INFO

Title: 000023358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16131
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: -543.972139945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0346 1.2671 0.0218 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5349 -76.2134 -79.2298 -1.1074 1.2947 -4.0251

JOB |

Energies

Energy Value Units
SCF Done: -543.972025973 Eh
Zero-point correction 0.303862 Eh
Thermal correction to Energy 0.319842 Eh
Thermal correction to Enthalpy 0.320787 Eh
Thermal correction to Gibbs Free Energy 0.263171 Eh
Sum of electronic and zero-point Energies -543.668164 Eh
Sum of electronic and thermal Energies -543.652183 Eh
Sum of electronic and thermal Enthalpies -543.651239 Eh
Sum of electronic and thermal Free Energies -543.708855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0214 1.2809 0.1416 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5588 -75.7543 -79.6718 -1.1075 1.3592 -3.8157

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