GENERAL INFO

Title: 000267687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.049301315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 1.8764 -1.2845 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5381 -96.2699 -102.6225 3.2816 2.7902 5.1311

JOB |

Energies

Energy Value Units
SCF Done: -732.049112984 Eh
Zero-point correction 0.309215 Eh
Thermal correction to Energy 0.323003 Eh
Thermal correction to Enthalpy 0.323947 Eh
Thermal correction to Gibbs Free Energy 0.269781 Eh
Sum of electronic and zero-point Energies -731.739898 Eh
Sum of electronic and thermal Energies -731.726110 Eh
Sum of electronic and thermal Enthalpies -731.725166 Eh
Sum of electronic and thermal Free Energies -731.779332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 2.0652 0.9486 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4697 -98.0565 -100.9019 -2.7159 3.1640 -5.9640

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