GENERAL INFO

Title: 000285098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178301
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: -691.651436664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 -0.7840 -2.2755 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6735 -78.8883 -90.4832 -3.8418 6.5836 -1.5969

JOB |

Energies

Energy Value Units
SCF Done: -691.651398852 Eh
Zero-point correction 0.254449 Eh
Thermal correction to Energy 0.270181 Eh
Thermal correction to Enthalpy 0.271126 Eh
Thermal correction to Gibbs Free Energy 0.209449 Eh
Sum of electronic and zero-point Energies -691.396950 Eh
Sum of electronic and thermal Energies -691.381218 Eh
Sum of electronic and thermal Enthalpies -691.380273 Eh
Sum of electronic and thermal Free Energies -691.441949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 -0.6361 -2.5914 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2085 -94.5160 -86.0939 -7.6114 0.8260 -0.5247

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