GENERAL INFO

Title: 000250117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.911287218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2314 -0.3921 -0.1639 2.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5027 -79.8071 -96.9667 12.2778 -1.7823 -2.5785

JOB |

Energies

Energy Value Units
SCF Done: -730.911274824 Eh
Zero-point correction 0.282196 Eh
Thermal correction to Energy 0.298906 Eh
Thermal correction to Enthalpy 0.299850 Eh
Thermal correction to Gibbs Free Energy 0.235245 Eh
Sum of electronic and zero-point Energies -730.629078 Eh
Sum of electronic and thermal Energies -730.612369 Eh
Sum of electronic and thermal Enthalpies -730.611425 Eh
Sum of electronic and thermal Free Energies -730.676030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 1.2515 0.0043 2.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7943 -97.8862 -97.4208 -7.8933 0.0994 0.0009

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