GENERAL INFO

Title: 000283935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.858789612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5342 0.6464 -2.3781 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6781 -102.9084 -96.7890 3.5952 1.2985 1.8097

JOB |

Energies

Energy Value Units
SCF Done: -804.858722313 Eh
Zero-point correction 0.263508 Eh
Thermal correction to Energy 0.281475 Eh
Thermal correction to Enthalpy 0.282419 Eh
Thermal correction to Gibbs Free Energy 0.214223 Eh
Sum of electronic and zero-point Energies -804.595214 Eh
Sum of electronic and thermal Energies -804.577247 Eh
Sum of electronic and thermal Enthalpies -804.576303 Eh
Sum of electronic and thermal Free Energies -804.644499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 -0.3455 2.3720 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7976 -99.4135 -98.3329 -6.2418 -0.2266 3.3311

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