GENERAL INFO

Title: 000035695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3
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: -657.200186685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9502 -0.2610 2.7784 2.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4717 -85.2697 -89.0779 -7.1516 -4.4015 0.3499

JOB |

Energies

Energy Value Units
SCF Done: -657.200081934 Eh
Zero-point correction 0.313857 Eh
Thermal correction to Energy 0.332146 Eh
Thermal correction to Enthalpy 0.333091 Eh
Thermal correction to Gibbs Free Energy 0.264131 Eh
Sum of electronic and zero-point Energies -656.886225 Eh
Sum of electronic and thermal Energies -656.867936 Eh
Sum of electronic and thermal Enthalpies -656.866991 Eh
Sum of electronic and thermal Free Energies -656.935951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2420 0.4448 -2.6363 2.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8359 -83.8655 -90.5292 7.1177 4.5888 0.9332

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