GENERAL INFO

Title: 000256516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4
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: -923.754927491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9296 1.0705 -2.0186 3.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2787 -111.6223 -123.7052 -1.5653 -10.5397 0.7766

JOB |

Energies

Energy Value Units
SCF Done: -923.754849385 Eh
Zero-point correction 0.364699 Eh
Thermal correction to Energy 0.389415 Eh
Thermal correction to Enthalpy 0.390359 Eh
Thermal correction to Gibbs Free Energy 0.309230 Eh
Sum of electronic and zero-point Energies -923.390151 Eh
Sum of electronic and thermal Energies -923.365435 Eh
Sum of electronic and thermal Enthalpies -923.364490 Eh
Sum of electronic and thermal Free Energies -923.445619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8751 -0.9229 2.1664 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5488 -112.0390 -123.7675 3.0241 9.8864 -2.4464

Report data Creative Commons License
This HTML file Creative Commons License