GENERAL INFO

Title: 000066913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.566174479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 1.3882 0.8173 2.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4228 -82.5153 -86.1071 -15.0824 -4.8364 -3.3534

JOB |

Energies

Energy Value Units
SCF Done: -653.566142217 Eh
Zero-point correction 0.249123 Eh
Thermal correction to Energy 0.264486 Eh
Thermal correction to Enthalpy 0.265430 Eh
Thermal correction to Gibbs Free Energy 0.203205 Eh
Sum of electronic and zero-point Energies -653.317019 Eh
Sum of electronic and thermal Energies -653.301656 Eh
Sum of electronic and thermal Enthalpies -653.300712 Eh
Sum of electronic and thermal Free Energies -653.362937 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2276 -1.1162 -1.1977 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1765 -81.1434 -87.7680 12.7901 8.3747 -2.0646

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