GENERAL INFO

Title: 000249271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.683476048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 1.5287 2.9368 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5190 -92.2760 -93.0151 1.3180 1.6953 -4.6075

JOB |

Energies

Energy Value Units
SCF Done: -729.683435875 Eh
Zero-point correction 0.258876 Eh
Thermal correction to Energy 0.275235 Eh
Thermal correction to Enthalpy 0.276179 Eh
Thermal correction to Gibbs Free Energy 0.213727 Eh
Sum of electronic and zero-point Energies -729.424560 Eh
Sum of electronic and thermal Energies -729.408201 Eh
Sum of electronic and thermal Enthalpies -729.407257 Eh
Sum of electronic and thermal Free Energies -729.469708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 -0.9200 -3.2664 3.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5342 -90.5249 -95.1123 -0.7908 -1.5720 -4.1732

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