GENERAL INFO

Title: 000173104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.047269555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2920 0.9336 -1.0146 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0959 -99.8349 -107.7339 1.2693 -15.9502 -0.5668

JOB |

Energies

Energy Value Units
SCF Done: -806.047227739 Eh
Zero-point correction 0.288332 Eh
Thermal correction to Energy 0.305984 Eh
Thermal correction to Enthalpy 0.306928 Eh
Thermal correction to Gibbs Free Energy 0.241595 Eh
Sum of electronic and zero-point Energies -805.758896 Eh
Sum of electronic and thermal Energies -805.741244 Eh
Sum of electronic and thermal Enthalpies -805.740300 Eh
Sum of electronic and thermal Free Energies -805.805632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2094 -1.4223 0.6417 3.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1738 -108.0743 -100.9444 14.6977 3.5124 -2.4989

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