GENERAL INFO

Title: 000226908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143633
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: -652.398900378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8976 2.9340 1.5969 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4176 -82.5963 -85.6281 0.8818 5.5547 0.2079

JOB |

Energies

Energy Value Units
SCF Done: -652.398898651 Eh
Zero-point correction 0.226254 Eh
Thermal correction to Energy 0.241103 Eh
Thermal correction to Enthalpy 0.242047 Eh
Thermal correction to Gibbs Free Energy 0.181346 Eh
Sum of electronic and zero-point Energies -652.172645 Eh
Sum of electronic and thermal Energies -652.157796 Eh
Sum of electronic and thermal Enthalpies -652.156852 Eh
Sum of electronic and thermal Free Energies -652.217553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9135 2.8683 1.7038 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8256 -82.9315 -85.6552 -0.1222 5.3908 0.0765

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