GENERAL INFO

Title: 000147601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.057081860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 3.5576 -1.8982 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7781 -100.9656 -104.2654 -3.3598 -11.2707 4.1286

JOB |

Energies

Energy Value Units
SCF Done: -806.057079276 Eh
Zero-point correction 0.287184 Eh
Thermal correction to Energy 0.305210 Eh
Thermal correction to Enthalpy 0.306154 Eh
Thermal correction to Gibbs Free Energy 0.238369 Eh
Sum of electronic and zero-point Energies -805.769895 Eh
Sum of electronic and thermal Energies -805.751869 Eh
Sum of electronic and thermal Enthalpies -805.750925 Eh
Sum of electronic and thermal Free Energies -805.818710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8675 3.6201 -1.8368 4.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6283 -101.1425 -104.2928 -4.0194 -10.7800 4.2064

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