GENERAL INFO

Title: 000087317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.493244227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 0.0848 -0.8222 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4085 -121.6849 -112.4589 -5.0655 0.0640 8.8129

JOB |

Energies

Energy Value Units
SCF Done: -884.493188664 Eh
Zero-point correction 0.338912 Eh
Thermal correction to Energy 0.361536 Eh
Thermal correction to Enthalpy 0.362480 Eh
Thermal correction to Gibbs Free Energy 0.285062 Eh
Sum of electronic and zero-point Energies -884.154277 Eh
Sum of electronic and thermal Energies -884.131652 Eh
Sum of electronic and thermal Enthalpies -884.130708 Eh
Sum of electronic and thermal Free Energies -884.208127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 -0.0112 0.8105 0.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7419 -119.4770 -115.5045 1.3384 -0.7818 9.8571

Report data Creative Commons License
This HTML file Creative Commons License