GENERAL INFO

Title: 000290097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.563991119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9985 2.5781 1.3570 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5387 -109.2214 -111.8069 -4.4254 -5.2519 -7.3770

JOB |

Energies

Energy Value Units
SCF Done: -884.563884325 Eh
Zero-point correction 0.343140 Eh
Thermal correction to Energy 0.363157 Eh
Thermal correction to Enthalpy 0.364101 Eh
Thermal correction to Gibbs Free Energy 0.293057 Eh
Sum of electronic and zero-point Energies -884.220745 Eh
Sum of electronic and thermal Energies -884.200727 Eh
Sum of electronic and thermal Enthalpies -884.199783 Eh
Sum of electronic and thermal Free Energies -884.270827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7015 -2.7437 -1.2108 3.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6475 -111.7329 -110.6317 5.8850 3.6170 -7.7476

Report data Creative Commons License
This HTML file Creative Commons License