GENERAL INFO

Title: 000293158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190776
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: -653.566780719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1292 1.1566 -0.0617 4.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8451 -77.2631 -88.4111 4.7395 -3.6778 0.2119

JOB |

Energies

Energy Value Units
SCF Done: -653.566818589 Eh
Zero-point correction 0.248064 Eh
Thermal correction to Energy 0.263153 Eh
Thermal correction to Enthalpy 0.264097 Eh
Thermal correction to Gibbs Free Energy 0.206800 Eh
Sum of electronic and zero-point Energies -653.318754 Eh
Sum of electronic and thermal Energies -653.303666 Eh
Sum of electronic and thermal Enthalpies -653.302722 Eh
Sum of electronic and thermal Free Energies -653.360019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1063 1.2183 0.2141 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3863 -77.0872 -88.4170 -3.4642 -3.9474 0.8166

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