GENERAL INFO

Title: 000271771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.525431720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3062 2.0395 -0.6074 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4554 -116.8242 -118.9126 -15.5910 10.7055 6.0480

JOB |

Energies

Energy Value Units
SCF Done: -885.525409951 Eh
Zero-point correction 0.353623 Eh
Thermal correction to Energy 0.372025 Eh
Thermal correction to Enthalpy 0.372969 Eh
Thermal correction to Gibbs Free Energy 0.308712 Eh
Sum of electronic and zero-point Energies -885.171787 Eh
Sum of electronic and thermal Energies -885.153385 Eh
Sum of electronic and thermal Enthalpies -885.152441 Eh
Sum of electronic and thermal Free Energies -885.216698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3070 -2.0046 0.7102 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8578 -116.1648 -119.5204 15.1140 -11.4743 5.9511

Report data Creative Commons License
This HTML file Creative Commons License