GENERAL INFO

Title: 000271991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171610
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: -729.685365807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 1.4833 -0.9020 2.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4114 -82.5538 -93.8772 2.2777 -1.4749 -5.5210

JOB |

Energies

Energy Value Units
SCF Done: -729.685265311 Eh
Zero-point correction 0.258215 Eh
Thermal correction to Energy 0.275363 Eh
Thermal correction to Enthalpy 0.276307 Eh
Thermal correction to Gibbs Free Energy 0.211277 Eh
Sum of electronic and zero-point Energies -729.427050 Eh
Sum of electronic and thermal Energies -729.409902 Eh
Sum of electronic and thermal Enthalpies -729.408958 Eh
Sum of electronic and thermal Free Energies -729.473989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2944 1.4645 0.7789 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0332 -82.0431 -94.7371 -2.8358 -1.7617 4.2885

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