GENERAL INFO

Title: 000078476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53091
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: -652.384654702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 -0.4895 2.6062 2.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3216 -80.2745 -81.4516 1.8765 -6.8173 0.8471

JOB |

Energies

Energy Value Units
SCF Done: -652.384623100 Eh
Zero-point correction 0.230129 Eh
Thermal correction to Energy 0.242682 Eh
Thermal correction to Enthalpy 0.243626 Eh
Thermal correction to Gibbs Free Energy 0.189624 Eh
Sum of electronic and zero-point Energies -652.154494 Eh
Sum of electronic and thermal Energies -652.141941 Eh
Sum of electronic and thermal Enthalpies -652.140997 Eh
Sum of electronic and thermal Free Energies -652.194999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6738 -0.1302 2.6479 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1068 -80.0168 -81.7867 0.7492 -6.5128 0.3756

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