GENERAL INFO

Title: 000288146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.279999646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -0.9233 1.1855 1.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8351 -95.9052 -98.2728 -4.2479 -7.4270 3.4536

JOB |

Energies

Energy Value Units
SCF Done: -733.280056302 Eh
Zero-point correction 0.332885 Eh
Thermal correction to Energy 0.348028 Eh
Thermal correction to Enthalpy 0.348972 Eh
Thermal correction to Gibbs Free Energy 0.291483 Eh
Sum of electronic and zero-point Energies -732.947171 Eh
Sum of electronic and thermal Energies -732.932028 Eh
Sum of electronic and thermal Enthalpies -732.931084 Eh
Sum of electronic and thermal Free Energies -732.988573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7946 -0.8896 -1.2042 1.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5784 -95.9079 -98.4699 4.2687 -7.3500 -3.2338

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