GENERAL INFO

Title: 000025972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.938690094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 2.7496 -0.0231 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7178 -94.5016 -98.3304 1.9924 0.0261 -0.0839

JOB |

Energies

Energy Value Units
SCF Done: -730.938690868 Eh
Zero-point correction 0.281649 Eh
Thermal correction to Energy 0.299226 Eh
Thermal correction to Enthalpy 0.300170 Eh
Thermal correction to Gibbs Free Energy 0.235200 Eh
Sum of electronic and zero-point Energies -730.657042 Eh
Sum of electronic and thermal Energies -730.639465 Eh
Sum of electronic and thermal Enthalpies -730.638521 Eh
Sum of electronic and thermal Free Energies -730.703491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9714 -2.7588 0.0014 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7514 -94.7371 -98.3315 2.1196 0.0078 0.0068

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