GENERAL INFO

Title: 000227881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142824
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: -655.789481427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1253 -2.0517 0.0064 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4394 -91.2673 -92.6390 6.9955 -0.1167 -0.0772

JOB |

Energies

Energy Value Units
SCF Done: -655.789472204 Eh
Zero-point correction 0.277975 Eh
Thermal correction to Energy 0.294287 Eh
Thermal correction to Enthalpy 0.295231 Eh
Thermal correction to Gibbs Free Energy 0.233333 Eh
Sum of electronic and zero-point Energies -655.511497 Eh
Sum of electronic and thermal Energies -655.495186 Eh
Sum of electronic and thermal Enthalpies -655.494241 Eh
Sum of electronic and thermal Free Energies -655.556139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1225 -2.0246 0.3435 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3942 -91.5513 -92.7239 7.0153 -0.6028 0.2264

Report data Creative Commons License
This HTML file Creative Commons License