GENERAL INFO

Title: 000296060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186515
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: -655.778887404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0826 0.4142 1.2331 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5079 -88.4767 -92.1423 -2.0902 0.5433 -1.3625

JOB |

Energies

Energy Value Units
SCF Done: -655.778894402 Eh
Zero-point correction 0.279087 Eh
Thermal correction to Energy 0.294941 Eh
Thermal correction to Enthalpy 0.295885 Eh
Thermal correction to Gibbs Free Energy 0.234412 Eh
Sum of electronic and zero-point Energies -655.499808 Eh
Sum of electronic and thermal Energies -655.483954 Eh
Sum of electronic and thermal Enthalpies -655.483010 Eh
Sum of electronic and thermal Free Energies -655.544483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -0.8158 1.0113 1.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5283 -89.8123 -90.7817 -1.9821 -0.9459 2.1945

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