GENERAL INFO

Title: 000221647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.400338999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -3.4659 0.2142 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0894 -82.3025 -84.5912 6.3907 0.0006 0.9268

JOB |

Energies

Energy Value Units
SCF Done: -652.400372495 Eh
Zero-point correction 0.226950 Eh
Thermal correction to Energy 0.241359 Eh
Thermal correction to Enthalpy 0.242304 Eh
Thermal correction to Gibbs Free Energy 0.184040 Eh
Sum of electronic and zero-point Energies -652.173423 Eh
Sum of electronic and thermal Energies -652.159013 Eh
Sum of electronic and thermal Enthalpies -652.158069 Eh
Sum of electronic and thermal Free Energies -652.216332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1166 -3.4400 0.5229 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6120 -82.3678 -84.6718 4.9515 0.1443 0.6111

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