GENERAL INFO

Title: 000117855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93280
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: -657.132114189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 -2.1082 1.8157 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2668 -92.7689 -88.9223 -1.4907 5.7584 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -657.132036736 Eh
Zero-point correction 0.310322 Eh
Thermal correction to Energy 0.328902 Eh
Thermal correction to Enthalpy 0.329847 Eh
Thermal correction to Gibbs Free Energy 0.262531 Eh
Sum of electronic and zero-point Energies -656.821714 Eh
Sum of electronic and thermal Energies -656.803134 Eh
Sum of electronic and thermal Enthalpies -656.802190 Eh
Sum of electronic and thermal Free Energies -656.869505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 2.6740 0.7625 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4270 -93.1428 -88.1851 -3.7164 -4.7533 1.3459

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