GENERAL INFO

Title: 000296286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186377
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: -888.156006056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 0.1353 2.0987 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7523 -117.6160 -117.3318 2.9313 0.0398 0.4470

JOB |

Energies

Energy Value Units
SCF Done: -888.155931455 Eh
Zero-point correction 0.407503 Eh
Thermal correction to Energy 0.431003 Eh
Thermal correction to Enthalpy 0.431948 Eh
Thermal correction to Gibbs Free Energy 0.352262 Eh
Sum of electronic and zero-point Energies -887.748428 Eh
Sum of electronic and thermal Energies -887.724928 Eh
Sum of electronic and thermal Enthalpies -887.723984 Eh
Sum of electronic and thermal Free Energies -887.803669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -2.0930 0.2130 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7433 -118.6997 -117.7443 0.3400 2.8820 0.3727

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