GENERAL INFO

Title: 000104567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.627066618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 1.3672 -0.0364 1.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6173 -81.5499 -88.8888 7.7724 -0.2887 -0.1910

JOB |

Energies

Energy Value Units
SCF Done: -580.627067644 Eh
Zero-point correction 0.273928 Eh
Thermal correction to Energy 0.288239 Eh
Thermal correction to Enthalpy 0.289183 Eh
Thermal correction to Gibbs Free Energy 0.234791 Eh
Sum of electronic and zero-point Energies -580.353139 Eh
Sum of electronic and thermal Energies -580.338829 Eh
Sum of electronic and thermal Enthalpies -580.337884 Eh
Sum of electronic and thermal Free Energies -580.392277 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 -1.3549 0.0358 1.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1569 -81.0092 -88.8908 -7.9371 0.2611 -0.1669

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