GENERAL INFO

Title: 000232550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139043
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: -655.749894786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3174 0.1866 0.9954 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9526 -90.7821 -88.3374 4.0902 -16.1146 -1.0968

JOB |

Energies

Energy Value Units
SCF Done: -655.749892229 Eh
Zero-point correction 0.277357 Eh
Thermal correction to Energy 0.293899 Eh
Thermal correction to Enthalpy 0.294843 Eh
Thermal correction to Gibbs Free Energy 0.231779 Eh
Sum of electronic and zero-point Energies -655.472535 Eh
Sum of electronic and thermal Energies -655.455993 Eh
Sum of electronic and thermal Enthalpies -655.455049 Eh
Sum of electronic and thermal Free Energies -655.518113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2991 -0.0776 1.0324 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7524 -91.0100 -89.0835 4.8921 15.6954 0.5328

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