GENERAL INFO

Title: 000031211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20354
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: -652.393896283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 -2.1958 -2.0115 2.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5676 -72.5806 -86.8638 15.6674 -13.5823 0.5402

JOB |

Energies

Energy Value Units
SCF Done: -652.393922616 Eh
Zero-point correction 0.225462 Eh
Thermal correction to Energy 0.240377 Eh
Thermal correction to Enthalpy 0.241321 Eh
Thermal correction to Gibbs Free Energy 0.181429 Eh
Sum of electronic and zero-point Energies -652.168461 Eh
Sum of electronic and thermal Energies -652.153546 Eh
Sum of electronic and thermal Enthalpies -652.152601 Eh
Sum of electronic and thermal Free Energies -652.212493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 1.8513 2.3333 2.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0147 -74.9328 -86.7643 -18.3154 10.7234 2.9203

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