GENERAL INFO

Title: 000076664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -807.202708402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0351 1.0896 -2.3992 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1115 -103.9343 -108.5279 2.1974 -0.0151 2.8301

JOB |

Energies

Energy Value Units
SCF Done: -807.202632631 Eh
Zero-point correction 0.304080 Eh
Thermal correction to Energy 0.323983 Eh
Thermal correction to Enthalpy 0.324927 Eh
Thermal correction to Gibbs Free Energy 0.254284 Eh
Sum of electronic and zero-point Energies -806.898552 Eh
Sum of electronic and thermal Energies -806.878649 Eh
Sum of electronic and thermal Enthalpies -806.877705 Eh
Sum of electronic and thermal Free Energies -806.948348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 1.1700 -2.3594 2.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1076 -103.9600 -108.7022 -2.1012 -0.3633 2.9058

Report data Creative Commons License
This HTML file Creative Commons License