GENERAL INFO

Title: 000045476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -695.207235047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 2.4580 0.4156 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0811 -93.9116 -94.0609 0.5772 3.3587 -4.3693

JOB |

Energies

Energy Value Units
SCF Done: -695.207112322 Eh
Zero-point correction 0.320028 Eh
Thermal correction to Energy 0.338780 Eh
Thermal correction to Enthalpy 0.339724 Eh
Thermal correction to Gibbs Free Energy 0.268987 Eh
Sum of electronic and zero-point Energies -694.887084 Eh
Sum of electronic and thermal Energies -694.868333 Eh
Sum of electronic and thermal Enthalpies -694.867388 Eh
Sum of electronic and thermal Free Energies -694.938125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 2.4612 -0.2758 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9493 -95.4043 -93.5838 -0.0916 2.9691 4.4147

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