GENERAL INFO

Title: 000271757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O4
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: -882.186029793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3848 -0.8524 3.5855 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0786 -105.2066 -105.1146 4.2940 -8.6153 -0.5058

JOB |

Energies

Energy Value Units
SCF Done: -882.186018523 Eh
Zero-point correction 0.296502 Eh
Thermal correction to Energy 0.316096 Eh
Thermal correction to Enthalpy 0.317040 Eh
Thermal correction to Gibbs Free Energy 0.246749 Eh
Sum of electronic and zero-point Energies -881.889516 Eh
Sum of electronic and thermal Energies -881.869922 Eh
Sum of electronic and thermal Enthalpies -881.868978 Eh
Sum of electronic and thermal Free Energies -881.939269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5549 -0.3353 3.5530 4.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0779 -105.8820 -104.0874 4.4326 8.4549 -0.6257

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