GENERAL INFO

Title: 000245445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.555601578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2073 -1.0466 -0.1361 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5168 -80.5749 -86.5106 -7.3552 -11.3515 -2.6474

JOB |

Energies

Energy Value Units
SCF Done: -653.555557423 Eh
Zero-point correction 0.249349 Eh
Thermal correction to Energy 0.264432 Eh
Thermal correction to Enthalpy 0.265377 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -653.306208 Eh
Sum of electronic and thermal Energies -653.291125 Eh
Sum of electronic and thermal Enthalpies -653.290181 Eh
Sum of electronic and thermal Free Energies -653.351370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0767 -1.2926 0.0415 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2587 -83.8614 -86.2241 8.0677 -8.1393 5.1838

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