GENERAL INFO

Title: 000227879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142826
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: -655.772614200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1180 -0.0097 -1.6239 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2853 -83.5302 -96.4451 0.0300 4.0449 -0.0615

JOB |

Energies

Energy Value Units
SCF Done: -655.772618743 Eh
Zero-point correction 0.278427 Eh
Thermal correction to Energy 0.293794 Eh
Thermal correction to Enthalpy 0.294739 Eh
Thermal correction to Gibbs Free Energy 0.233354 Eh
Sum of electronic and zero-point Energies -655.494192 Eh
Sum of electronic and thermal Energies -655.478824 Eh
Sum of electronic and thermal Enthalpies -655.477880 Eh
Sum of electronic and thermal Free Energies -655.539265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0983 -0.0008 -1.6374 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8168 -83.5301 -96.5774 0.0061 3.6069 0.0112

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