GENERAL INFO

Title: 000243690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.164182830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 2.1580 0.5472 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9269 -118.3333 -121.1826 -0.3590 1.0172 0.5379

JOB |

Energies

Energy Value Units
SCF Done: -888.164131888 Eh
Zero-point correction 0.407969 Eh
Thermal correction to Energy 0.431018 Eh
Thermal correction to Enthalpy 0.431962 Eh
Thermal correction to Gibbs Free Energy 0.352192 Eh
Sum of electronic and zero-point Energies -887.756163 Eh
Sum of electronic and thermal Energies -887.733114 Eh
Sum of electronic and thermal Enthalpies -887.732170 Eh
Sum of electronic and thermal Free Energies -887.811940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -2.2255 0.0551 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8995 -120.0439 -121.3092 -0.1329 0.4384 0.1262

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