GENERAL INFO

Title: 000273574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170471
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: -730.930039489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1329 4.9609 2.0603 6.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9707 -104.5499 -92.1666 -4.9776 -2.2162 -5.0884

JOB |

Energies

Energy Value Units
SCF Done: -730.930068142 Eh
Zero-point correction 0.285381 Eh
Thermal correction to Energy 0.300221 Eh
Thermal correction to Enthalpy 0.301165 Eh
Thermal correction to Gibbs Free Energy 0.244748 Eh
Sum of electronic and zero-point Energies -730.644687 Eh
Sum of electronic and thermal Energies -730.629847 Eh
Sum of electronic and thermal Enthalpies -730.628903 Eh
Sum of electronic and thermal Free Energies -730.685320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0122 5.0760 2.0194 6.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0953 -105.4472 -92.1458 -5.6513 -1.9366 -5.2481

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