GENERAL INFO

Title: 000107229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85334
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: -657.185976298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4587 -1.2416 0.1407 1.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9699 -81.6539 -91.9839 -0.6247 -0.4104 -4.0200

JOB |

Energies

Energy Value Units
SCF Done: -657.185978046 Eh
Zero-point correction 0.315238 Eh
Thermal correction to Energy 0.333043 Eh
Thermal correction to Enthalpy 0.333987 Eh
Thermal correction to Gibbs Free Energy 0.266015 Eh
Sum of electronic and zero-point Energies -656.870740 Eh
Sum of electronic and thermal Energies -656.852935 Eh
Sum of electronic and thermal Enthalpies -656.851991 Eh
Sum of electronic and thermal Free Energies -656.919963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4444 -1.2539 0.0433 1.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9413 -81.1330 -92.4016 -0.8811 -0.9798 -3.2064

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