GENERAL INFO

Title: 000221721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132623
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: -923.794444285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1540 0.4245 -1.1149 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6514 -114.9876 -117.4382 5.3610 0.3578 0.3149

JOB |

Energies

Energy Value Units
SCF Done: -923.794402261 Eh
Zero-point correction 0.371216 Eh
Thermal correction to Energy 0.393150 Eh
Thermal correction to Enthalpy 0.394095 Eh
Thermal correction to Gibbs Free Energy 0.316519 Eh
Sum of electronic and zero-point Energies -923.423187 Eh
Sum of electronic and thermal Energies -923.401252 Eh
Sum of electronic and thermal Enthalpies -923.400308 Eh
Sum of electronic and thermal Free Energies -923.477883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0218 0.3812 1.3512 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8796 -115.2501 -117.6272 -5.2365 0.0318 -0.5631

Report data Creative Commons License
This HTML file Creative Commons License