GENERAL INFO

Title: 000221054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.630611825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9176 -4.7481 -0.4163 6.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7441 -94.0988 -84.2554 -4.6349 2.0973 -2.5742

JOB |

Energies

Energy Value Units
SCF Done: -691.630599962 Eh
Zero-point correction 0.252429 Eh
Thermal correction to Energy 0.268520 Eh
Thermal correction to Enthalpy 0.269464 Eh
Thermal correction to Gibbs Free Energy 0.206867 Eh
Sum of electronic and zero-point Energies -691.378171 Eh
Sum of electronic and thermal Energies -691.362080 Eh
Sum of electronic and thermal Enthalpies -691.361136 Eh
Sum of electronic and thermal Free Energies -691.423733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0100 -4.6622 -0.4981 6.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6659 -93.8899 -84.2219 -4.5870 1.5842 -2.6883

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