GENERAL INFO

Title: 000128605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 5
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: -998.934902156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 1.4071 0.0610 1.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3432 -127.5176 -135.8402 -0.2754 9.4795 0.3337

JOB |

Energies

Energy Value Units
SCF Done: -998.934914663 Eh
Zero-point correction 0.379367 Eh
Thermal correction to Energy 0.400058 Eh
Thermal correction to Enthalpy 0.401002 Eh
Thermal correction to Gibbs Free Energy 0.327498 Eh
Sum of electronic and zero-point Energies -998.555548 Eh
Sum of electronic and thermal Energies -998.534857 Eh
Sum of electronic and thermal Enthalpies -998.533912 Eh
Sum of electronic and thermal Free Energies -998.607417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 1.4058 0.0853 1.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6805 -128.1259 -136.4918 -0.5371 7.6835 0.4552

Report data Creative Commons License
This HTML file Creative Commons License