GENERAL INFO

Title: 000221708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132626
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: -884.542172970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0823 1.0572 1.2591 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7573 -110.3390 -111.0722 3.4596 -0.3003 -0.7212

JOB |

Energies

Energy Value Units
SCF Done: -884.542146082 Eh
Zero-point correction 0.343320 Eh
Thermal correction to Energy 0.363091 Eh
Thermal correction to Enthalpy 0.364035 Eh
Thermal correction to Gibbs Free Energy 0.291441 Eh
Sum of electronic and zero-point Energies -884.198826 Eh
Sum of electronic and thermal Energies -884.179055 Eh
Sum of electronic and thermal Enthalpies -884.178111 Eh
Sum of electronic and thermal Free Energies -884.250705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3017 0.3566 1.2713 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6563 -107.7299 -111.1258 4.6302 0.1747 -0.6239

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