GENERAL INFO

Title: 000226131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.265104666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7416 -0.6339 -2.5126 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4781 -86.5209 -100.2956 -0.1759 4.9057 -0.1765

JOB |

Energies

Energy Value Units
SCF Done: -695.264945428 Eh
Zero-point correction 0.323257 Eh
Thermal correction to Energy 0.339791 Eh
Thermal correction to Enthalpy 0.340735 Eh
Thermal correction to Gibbs Free Energy 0.278903 Eh
Sum of electronic and zero-point Energies -694.941689 Eh
Sum of electronic and thermal Energies -694.925154 Eh
Sum of electronic and thermal Enthalpies -694.924210 Eh
Sum of electronic and thermal Free Energies -694.986042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7169 0.3327 -2.5772 2.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4032 -86.6142 -99.9409 -0.5911 -4.6664 -1.5359

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