GENERAL INFO

Title: 000226553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143909
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: -729.739575121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0389 -0.2872 0.0095 1.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0654 -89.4853 -96.5077 -19.1798 0.0829 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -729.739584446 Eh
Zero-point correction 0.263819 Eh
Thermal correction to Energy 0.278605 Eh
Thermal correction to Enthalpy 0.279549 Eh
Thermal correction to Gibbs Free Energy 0.220882 Eh
Sum of electronic and zero-point Energies -729.475766 Eh
Sum of electronic and thermal Energies -729.460980 Eh
Sum of electronic and thermal Enthalpies -729.460035 Eh
Sum of electronic and thermal Free Energies -729.518703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 0.2764 -0.0088 1.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9083 -89.8718 -96.5078 19.4211 -0.0538 -0.0090

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