GENERAL INFO

Title: 000260156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.751447911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 -2.3832 1.1830 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4392 -80.5905 -92.0813 -2.3597 -1.6471 3.3323

JOB |

Energies

Energy Value Units
SCF Done: -655.751448746 Eh
Zero-point correction 0.281587 Eh
Thermal correction to Energy 0.295793 Eh
Thermal correction to Enthalpy 0.296737 Eh
Thermal correction to Gibbs Free Energy 0.241393 Eh
Sum of electronic and zero-point Energies -655.469862 Eh
Sum of electronic and thermal Energies -655.455656 Eh
Sum of electronic and thermal Enthalpies -655.454712 Eh
Sum of electronic and thermal Free Energies -655.510056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5674 2.3634 -1.1337 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9964 -81.1286 -91.9617 2.6313 1.7024 3.6052

Report data Creative Commons License
This HTML file Creative Commons License