GENERAL INFO

Title: 000286076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178787
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: -806.021249643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6556 -1.7861 -0.7024 2.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5802 -94.7431 -104.3776 -4.5418 3.4396 2.5618

JOB |

Energies

Energy Value Units
SCF Done: -806.021233626 Eh
Zero-point correction 0.284750 Eh
Thermal correction to Energy 0.303638 Eh
Thermal correction to Enthalpy 0.304582 Eh
Thermal correction to Gibbs Free Energy 0.237480 Eh
Sum of electronic and zero-point Energies -805.736484 Eh
Sum of electronic and thermal Energies -805.717596 Eh
Sum of electronic and thermal Enthalpies -805.716652 Eh
Sum of electronic and thermal Free Energies -805.783753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7559 1.5646 -1.0455 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9227 -95.7588 -102.8278 -5.3263 -2.2937 -4.5089

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