GENERAL INFO

Title: 000099818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.415491906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8282 1.3264 2.5349 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6890 -86.1296 -83.8969 -1.0032 0.8406 -4.9735

JOB |

Energies

Energy Value Units
SCF Done: -652.415493359 Eh
Zero-point correction 0.227487 Eh
Thermal correction to Energy 0.241545 Eh
Thermal correction to Enthalpy 0.242489 Eh
Thermal correction to Gibbs Free Energy 0.184386 Eh
Sum of electronic and zero-point Energies -652.188006 Eh
Sum of electronic and thermal Energies -652.173948 Eh
Sum of electronic and thermal Enthalpies -652.173004 Eh
Sum of electronic and thermal Free Energies -652.231107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8818 -2.7890 0.3159 4.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8360 -86.9914 -82.5855 0.3182 -1.7936 4.6474

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