GENERAL INFO

Title: 000236685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136204
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: -695.228493320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 0.2863 -0.7291 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6618 -92.4011 -87.4767 -9.3801 5.7256 2.1037

JOB |

Energies

Energy Value Units
SCF Done: -695.228471285 Eh
Zero-point correction 0.324876 Eh
Thermal correction to Energy 0.340984 Eh
Thermal correction to Enthalpy 0.341928 Eh
Thermal correction to Gibbs Free Energy 0.279796 Eh
Sum of electronic and zero-point Energies -694.903595 Eh
Sum of electronic and thermal Energies -694.887487 Eh
Sum of electronic and thermal Enthalpies -694.886543 Eh
Sum of electronic and thermal Free Energies -694.948675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8706 0.2313 0.7455 1.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8912 -91.7687 -87.7707 8.5408 6.2924 -2.2036

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