GENERAL INFO

Title: 000245332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148540
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: -729.733535390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2651 -2.0848 -0.6104 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7409 -99.0723 -97.7816 -2.4406 2.6143 3.1109

JOB |

Energies

Energy Value Units
SCF Done: -729.733521457 Eh
Zero-point correction 0.259477 Eh
Thermal correction to Energy 0.275638 Eh
Thermal correction to Enthalpy 0.276582 Eh
Thermal correction to Gibbs Free Energy 0.212523 Eh
Sum of electronic and zero-point Energies -729.474045 Eh
Sum of electronic and thermal Energies -729.457884 Eh
Sum of electronic and thermal Enthalpies -729.456939 Eh
Sum of electronic and thermal Free Energies -729.520999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2762 -1.9383 -0.9658 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0692 -100.0759 -96.9503 -2.6887 1.4261 2.7316

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