GENERAL INFO

Title: 000103017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.778466431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 0.4115 1.5604 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3397 -85.6411 -90.0928 2.6348 2.0113 -1.2125

JOB |

Energies

Energy Value Units
SCF Done: -655.778421830 Eh
Zero-point correction 0.278438 Eh
Thermal correction to Energy 0.294669 Eh
Thermal correction to Enthalpy 0.295614 Eh
Thermal correction to Gibbs Free Energy 0.230187 Eh
Sum of electronic and zero-point Energies -655.499984 Eh
Sum of electronic and thermal Energies -655.483752 Eh
Sum of electronic and thermal Enthalpies -655.482808 Eh
Sum of electronic and thermal Free Energies -655.548235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4929 0.5161 1.4966 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4668 -85.8887 -89.6886 2.7927 2.0360 -1.3385

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