GENERAL INFO

Title: 000226744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.622192521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6887 0.7789 -1.4549 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5236 -81.1523 -89.2990 1.8238 -0.1756 -0.5704

JOB |

Energies

Energy Value Units
SCF Done: -580.622206120 Eh
Zero-point correction 0.276635 Eh
Thermal correction to Energy 0.290208 Eh
Thermal correction to Enthalpy 0.291153 Eh
Thermal correction to Gibbs Free Energy 0.237674 Eh
Sum of electronic and zero-point Energies -580.345571 Eh
Sum of electronic and thermal Energies -580.331998 Eh
Sum of electronic and thermal Enthalpies -580.331053 Eh
Sum of electronic and thermal Free Energies -580.384532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6924 0.8555 -1.4063 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9533 -81.3204 -89.2169 1.7831 -0.7200 -0.5595

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