GENERAL INFO

Title: 000238819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5
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: -879.938020538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 -2.6184 -1.0347 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9082 -102.2789 -108.8332 1.9922 1.9142 -0.7386

JOB |

Energies

Energy Value Units
SCF Done: -879.938052172 Eh
Zero-point correction 0.270660 Eh
Thermal correction to Energy 0.287703 Eh
Thermal correction to Enthalpy 0.288647 Eh
Thermal correction to Gibbs Free Energy 0.223013 Eh
Sum of electronic and zero-point Energies -879.667392 Eh
Sum of electronic and thermal Energies -879.650349 Eh
Sum of electronic and thermal Enthalpies -879.649405 Eh
Sum of electronic and thermal Free Energies -879.715039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 2.7836 0.2973 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4129 -102.7537 -107.8472 -2.4656 -1.8681 -1.9387

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