GENERAL INFO

Title: 000264828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -694.051172376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5347 -1.2713 1.7129 3.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4770 -89.2036 -90.9222 -6.7634 4.6131 3.1553

JOB |

Energies

Energy Value Units
SCF Done: -694.051137391 Eh
Zero-point correction 0.303174 Eh
Thermal correction to Energy 0.317945 Eh
Thermal correction to Enthalpy 0.318889 Eh
Thermal correction to Gibbs Free Energy 0.262323 Eh
Sum of electronic and zero-point Energies -693.747963 Eh
Sum of electronic and thermal Energies -693.733193 Eh
Sum of electronic and thermal Enthalpies -693.732249 Eh
Sum of electronic and thermal Free Energies -693.788814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3939 -1.4705 1.7563 3.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0373 -90.0672 -91.3861 -6.0994 4.5678 3.5459

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