GENERAL INFO

Title: 000286755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185336
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: -884.516660225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1018 1.4932 -2.0520 6.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1962 -113.8941 -114.7886 20.9998 17.5394 -4.5549

JOB |

Energies

Energy Value Units
SCF Done: -884.516590652 Eh
Zero-point correction 0.344045 Eh
Thermal correction to Energy 0.363602 Eh
Thermal correction to Enthalpy 0.364546 Eh
Thermal correction to Gibbs Free Energy 0.295430 Eh
Sum of electronic and zero-point Energies -884.172546 Eh
Sum of electronic and thermal Energies -884.152988 Eh
Sum of electronic and thermal Enthalpies -884.152044 Eh
Sum of electronic and thermal Free Energies -884.221161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0761 -1.0718 2.3680 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1478 -115.4139 -113.0626 -24.1546 -13.2992 -4.6270

Report data Creative Commons License
This HTML file Creative Commons License