GENERAL INFO

Title: 000220701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133232
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: -730.892378085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3908 0.0828 -2.7641 2.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3709 -95.4891 -95.2634 -2.3810 -4.8363 1.4392

JOB |

Energies

Energy Value Units
SCF Done: -730.892355177 Eh
Zero-point correction 0.281522 Eh
Thermal correction to Energy 0.298210 Eh
Thermal correction to Enthalpy 0.299154 Eh
Thermal correction to Gibbs Free Energy 0.234920 Eh
Sum of electronic and zero-point Energies -730.610833 Eh
Sum of electronic and thermal Energies -730.594146 Eh
Sum of electronic and thermal Enthalpies -730.593201 Eh
Sum of electronic and thermal Free Energies -730.657435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 0.6238 2.7086 2.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6451 -96.2908 -94.7677 0.8434 -5.1034 -1.3746

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