GENERAL INFO

Title: 000103538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -694.037847743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3744 -0.2317 3.0455 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3490 -85.7946 -100.1239 -3.7741 6.5370 -2.2514

JOB |

Energies

Energy Value Units
SCF Done: -694.037856476 Eh
Zero-point correction 0.297728 Eh
Thermal correction to Energy 0.314234 Eh
Thermal correction to Enthalpy 0.315178 Eh
Thermal correction to Gibbs Free Energy 0.254836 Eh
Sum of electronic and zero-point Energies -693.740129 Eh
Sum of electronic and thermal Energies -693.723622 Eh
Sum of electronic and thermal Enthalpies -693.722678 Eh
Sum of electronic and thermal Free Energies -693.783021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -0.4609 3.0199 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2653 -85.7772 -100.3718 -3.9581 6.5239 -1.2200

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