GENERAL INFO

Title: 000248762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150326
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: -580.627130193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0814 -0.9447 0.8740 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8613 -83.3700 -84.4915 2.5167 -0.7956 -0.4884

JOB |

Energies

Energy Value Units
SCF Done: -580.627024336 Eh
Zero-point correction 0.276870 Eh
Thermal correction to Energy 0.289573 Eh
Thermal correction to Enthalpy 0.290517 Eh
Thermal correction to Gibbs Free Energy 0.237706 Eh
Sum of electronic and zero-point Energies -580.350155 Eh
Sum of electronic and thermal Energies -580.337451 Eh
Sum of electronic and thermal Enthalpies -580.336507 Eh
Sum of electronic and thermal Free Energies -580.389318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 1.2708 0.1973 1.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6775 -83.3325 -84.5882 2.4397 -0.7883 -0.4036

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