GENERAL INFO

Title: 000147697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -960.621538293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4238 6.5152 -0.7558 6.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3230 -138.7387 -134.0890 -12.2804 -9.5078 -3.0964

JOB |

Energies

Energy Value Units
SCF Done: -960.621594024 Eh
Zero-point correction 0.350650 Eh
Thermal correction to Energy 0.372789 Eh
Thermal correction to Enthalpy 0.373733 Eh
Thermal correction to Gibbs Free Energy 0.299160 Eh
Sum of electronic and zero-point Energies -960.270944 Eh
Sum of electronic and thermal Energies -960.248805 Eh
Sum of electronic and thermal Enthalpies -960.247861 Eh
Sum of electronic and thermal Free Energies -960.322434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8574 5.4009 0.9979 6.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8720 -126.9403 -133.0012 16.8249 -10.1791 -1.6571

Report data Creative Commons License
This HTML file Creative Commons License