GENERAL INFO

Title: 000153705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98087
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: -730.947422955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 1.4510 0.5554 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8214 -92.9926 -98.4075 3.1412 -4.8280 -1.9006

JOB |

Energies

Energy Value Units
SCF Done: -730.947442409 Eh
Zero-point correction 0.283548 Eh
Thermal correction to Energy 0.300167 Eh
Thermal correction to Enthalpy 0.301111 Eh
Thermal correction to Gibbs Free Energy 0.237552 Eh
Sum of electronic and zero-point Energies -730.663895 Eh
Sum of electronic and thermal Energies -730.647276 Eh
Sum of electronic and thermal Enthalpies -730.646332 Eh
Sum of electronic and thermal Free Energies -730.709891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 1.3223 -0.7793 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3863 -92.2423 -99.1092 -3.6881 -4.0986 0.8873

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