GENERAL INFO

Title: 000221751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.409511653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3262 -1.7056 -1.2662 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7328 -104.0457 -116.5371 5.1479 6.7265 -2.0970

JOB |

Energies

Energy Value Units
SCF Done: -809.409547182 Eh
Zero-point correction 0.337469 Eh
Thermal correction to Energy 0.357629 Eh
Thermal correction to Enthalpy 0.358573 Eh
Thermal correction to Gibbs Free Energy 0.285307 Eh
Sum of electronic and zero-point Energies -809.072078 Eh
Sum of electronic and thermal Energies -809.051918 Eh
Sum of electronic and thermal Enthalpies -809.050974 Eh
Sum of electronic and thermal Free Energies -809.124240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2869 0.9669 -1.8977 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1250 -104.8099 -115.8629 1.4783 -8.7478 -3.5993

Report data Creative Commons License
This HTML file Creative Commons License