GENERAL INFO

Title: 000219388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128922
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: -730.886032126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7203 0.8309 0.3773 2.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7334 -86.7872 -98.0954 -2.2880 0.4790 0.4156

JOB |

Energies

Energy Value Units
SCF Done: -730.886031984 Eh
Zero-point correction 0.281780 Eh
Thermal correction to Energy 0.299266 Eh
Thermal correction to Enthalpy 0.300210 Eh
Thermal correction to Gibbs Free Energy 0.235156 Eh
Sum of electronic and zero-point Energies -730.604252 Eh
Sum of electronic and thermal Energies -730.586766 Eh
Sum of electronic and thermal Enthalpies -730.585822 Eh
Sum of electronic and thermal Free Energies -730.650876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6442 -1.0490 0.3714 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2174 -86.9795 -98.0961 -2.0623 -0.7500 0.8920

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