GENERAL INFO

Title: 000124451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90797
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: -580.607705038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1929 -1.5288 -1.2072 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9499 -84.9249 -85.6622 0.0232 1.0445 -4.5037

JOB |

Energies

Energy Value Units
SCF Done: -580.607731477 Eh
Zero-point correction 0.279119 Eh
Thermal correction to Energy 0.291777 Eh
Thermal correction to Enthalpy 0.292721 Eh
Thermal correction to Gibbs Free Energy 0.240999 Eh
Sum of electronic and zero-point Energies -580.328613 Eh
Sum of electronic and thermal Energies -580.315955 Eh
Sum of electronic and thermal Enthalpies -580.315010 Eh
Sum of electronic and thermal Free Energies -580.366732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0713 1.5926 -1.2388 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2945 -84.8288 -85.8214 0.2191 -1.2310 4.4554

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