GENERAL INFO

Title: 000288644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183995
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: -806.036803668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8454 -1.0559 0.8731 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4052 -92.2425 -102.9724 -3.1614 -4.1372 -3.2406

JOB |

Energies

Energy Value Units
SCF Done: -806.036843564 Eh
Zero-point correction 0.287931 Eh
Thermal correction to Energy 0.305238 Eh
Thermal correction to Enthalpy 0.306182 Eh
Thermal correction to Gibbs Free Energy 0.242609 Eh
Sum of electronic and zero-point Energies -805.748912 Eh
Sum of electronic and thermal Energies -805.731606 Eh
Sum of electronic and thermal Enthalpies -805.730662 Eh
Sum of electronic and thermal Free Energies -805.794234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7527 -1.1865 0.8959 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2004 -92.8225 -102.9174 -3.4140 -4.0316 -3.3031

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