GENERAL INFO

Title: 000041493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27367
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: -884.531140631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4598 0.4398 -2.3358 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8699 -120.5187 -115.9723 18.5914 3.7300 -2.9420

JOB |

Energies

Energy Value Units
SCF Done: -884.531099816 Eh
Zero-point correction 0.340083 Eh
Thermal correction to Energy 0.361193 Eh
Thermal correction to Enthalpy 0.362137 Eh
Thermal correction to Gibbs Free Energy 0.287175 Eh
Sum of electronic and zero-point Energies -884.191016 Eh
Sum of electronic and thermal Energies -884.169907 Eh
Sum of electronic and thermal Enthalpies -884.168963 Eh
Sum of electronic and thermal Free Energies -884.243924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4791 -0.6539 -2.2648 3.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2303 -120.5293 -116.5267 18.0556 -4.4878 3.5391

Report data Creative Commons License
This HTML file Creative Commons License