GENERAL INFO

Title: 000250483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156144
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: -806.037593137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4305 -1.6548 1.5387 2.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9437 -94.2500 -101.3878 -5.0586 -1.1755 -2.9372

JOB |

Energies

Energy Value Units
SCF Done: -806.037580130 Eh
Zero-point correction 0.287772 Eh
Thermal correction to Energy 0.304123 Eh
Thermal correction to Enthalpy 0.305068 Eh
Thermal correction to Gibbs Free Energy 0.242569 Eh
Sum of electronic and zero-point Energies -805.749808 Eh
Sum of electronic and thermal Energies -805.733457 Eh
Sum of electronic and thermal Enthalpies -805.732513 Eh
Sum of electronic and thermal Free Energies -805.795011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 -1.7236 -1.5009 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3108 -95.6809 -101.6545 5.1218 -0.2807 2.8753

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