GENERAL INFO

Title: 000240721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148454
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: -655.749952571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0619 0.4816 -1.2698 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2991 -89.3913 -91.2716 15.1719 -7.0004 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -655.749949732 Eh
Zero-point correction 0.277476 Eh
Thermal correction to Energy 0.293884 Eh
Thermal correction to Enthalpy 0.294828 Eh
Thermal correction to Gibbs Free Energy 0.231960 Eh
Sum of electronic and zero-point Energies -655.472474 Eh
Sum of electronic and thermal Energies -655.456066 Eh
Sum of electronic and thermal Enthalpies -655.455122 Eh
Sum of electronic and thermal Free Energies -655.517990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0177 -0.5096 1.2952 1.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9937 -91.3093 -91.6121 -14.3808 7.3555 1.4253

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