GENERAL INFO

Title: 000006873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3292
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: -652.412064767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6929 2.1431 0.1694 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6188 -85.4712 -84.9655 -3.2017 -2.7158 2.0399

JOB |

Energies

Energy Value Units
SCF Done: -652.412068776 Eh
Zero-point correction 0.226261 Eh
Thermal correction to Energy 0.240715 Eh
Thermal correction to Enthalpy 0.241660 Eh
Thermal correction to Gibbs Free Energy 0.182659 Eh
Sum of electronic and zero-point Energies -652.185808 Eh
Sum of electronic and thermal Energies -652.171353 Eh
Sum of electronic and thermal Enthalpies -652.170409 Eh
Sum of electronic and thermal Free Energies -652.229410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 2.1897 0.0306 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9061 -85.1462 -85.3165 2.3372 -2.6489 -1.8928

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