GENERAL INFO

Title: 000236088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136695
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: -729.714187801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9758 0.1303 1.4820 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6903 -95.4917 -95.6624 6.3667 -2.0590 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -729.714190833 Eh
Zero-point correction 0.263161 Eh
Thermal correction to Energy 0.278294 Eh
Thermal correction to Enthalpy 0.279238 Eh
Thermal correction to Gibbs Free Energy 0.218503 Eh
Sum of electronic and zero-point Energies -729.451030 Eh
Sum of electronic and thermal Energies -729.435897 Eh
Sum of electronic and thermal Enthalpies -729.434953 Eh
Sum of electronic and thermal Free Energies -729.495688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 0.1243 1.4810 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7811 -94.8013 -95.4149 7.0842 -1.3194 -0.2530

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