GENERAL INFO

Title: 000241593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.397527760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 -1.6164 -0.7054 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4305 -86.1176 -81.9761 1.3572 -1.7026 -1.6313

JOB |

Energies

Energy Value Units
SCF Done: -579.397508575 Eh
Zero-point correction 0.254805 Eh
Thermal correction to Energy 0.267478 Eh
Thermal correction to Enthalpy 0.268422 Eh
Thermal correction to Gibbs Free Energy 0.214453 Eh
Sum of electronic and zero-point Energies -579.142704 Eh
Sum of electronic and thermal Energies -579.130030 Eh
Sum of electronic and thermal Enthalpies -579.129086 Eh
Sum of electronic and thermal Free Energies -579.183055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 -1.7268 0.4059 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1484 -85.9556 -82.1926 0.4154 -2.1834 1.4640

Report data Creative Commons License
This HTML file Creative Commons License