GENERAL INFO

Title: 000277094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.576822986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 -0.0706 0.0766 0.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4815 -99.7168 -113.0291 -7.7045 -13.2904 -2.1434

JOB |

Energies

Energy Value Units
SCF Done: -884.576797731 Eh
Zero-point correction 0.343820 Eh
Thermal correction to Energy 0.363872 Eh
Thermal correction to Enthalpy 0.364816 Eh
Thermal correction to Gibbs Free Energy 0.293110 Eh
Sum of electronic and zero-point Energies -884.232978 Eh
Sum of electronic and thermal Energies -884.212925 Eh
Sum of electronic and thermal Enthalpies -884.211981 Eh
Sum of electronic and thermal Free Energies -884.283688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6346 0.0019 -0.0769 0.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7407 -103.0372 -111.4359 13.0756 -10.8233 5.2245

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