GENERAL INFO

Title: 000232209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.165329873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 -2.1892 -0.0944 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9474 -86.7351 -82.9418 -0.6434 1.1791 -2.5784

JOB |

Energies

Energy Value Units
SCF Done: -651.165273007 Eh
Zero-point correction 0.204157 Eh
Thermal correction to Energy 0.217327 Eh
Thermal correction to Enthalpy 0.218271 Eh
Thermal correction to Gibbs Free Energy 0.163856 Eh
Sum of electronic and zero-point Energies -650.961116 Eh
Sum of electronic and thermal Energies -650.947946 Eh
Sum of electronic and thermal Enthalpies -650.947002 Eh
Sum of electronic and thermal Free Energies -651.001417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 -2.1364 0.5994 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1104 -88.1198 -81.6640 0.3501 1.8485 -0.6618

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