GENERAL INFO

Title: 000240158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.034373844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 0.3849 -2.3081 2.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4709 -101.6541 -98.2591 9.8848 8.8833 -2.4886

JOB |

Energies

Energy Value Units
SCF Done: -806.034335285 Eh
Zero-point correction 0.285126 Eh
Thermal correction to Energy 0.304071 Eh
Thermal correction to Enthalpy 0.305016 Eh
Thermal correction to Gibbs Free Energy 0.234878 Eh
Sum of electronic and zero-point Energies -805.749209 Eh
Sum of electronic and thermal Energies -805.730264 Eh
Sum of electronic and thermal Enthalpies -805.729320 Eh
Sum of electronic and thermal Free Energies -805.799457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 0.4077 -2.2859 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1033 -98.9781 -98.7803 11.4097 9.2477 -2.2513

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