GENERAL INFO

Title: 000282165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191495
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: -695.203858847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4412 1.3023 0.3972 2.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2888 -91.8268 -93.5096 -2.5608 -0.7888 -7.8753

JOB |

Energies

Energy Value Units
SCF Done: -695.203813689 Eh
Zero-point correction 0.324233 Eh
Thermal correction to Energy 0.340483 Eh
Thermal correction to Enthalpy 0.341427 Eh
Thermal correction to Gibbs Free Energy 0.279861 Eh
Sum of electronic and zero-point Energies -694.879581 Eh
Sum of electronic and thermal Energies -694.863331 Eh
Sum of electronic and thermal Enthalpies -694.862386 Eh
Sum of electronic and thermal Free Energies -694.923953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3409 -1.4898 -0.3384 2.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9747 -92.8227 -92.6898 1.7943 0.0053 -7.9001

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