GENERAL INFO

Title: 000129427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67181
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: -653.543546712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 0.8059 4.9104 5.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2953 -82.8548 -82.8232 -4.3651 -14.5828 -3.3352

JOB |

Energies

Energy Value Units
SCF Done: -653.543541140 Eh
Zero-point correction 0.248429 Eh
Thermal correction to Energy 0.263666 Eh
Thermal correction to Enthalpy 0.264610 Eh
Thermal correction to Gibbs Free Energy 0.202856 Eh
Sum of electronic and zero-point Energies -653.295112 Eh
Sum of electronic and thermal Energies -653.279876 Eh
Sum of electronic and thermal Enthalpies -653.278931 Eh
Sum of electronic and thermal Free Energies -653.340685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4724 -4.5957 -1.9536 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0944 -86.4223 -78.8500 13.3257 4.2473 3.1178

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