GENERAL INFO

Title: 000289741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183147
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: -806.014323614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1207 -2.5034 0.1797 6.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9417 -87.5370 -102.4317 -21.4591 -2.1333 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -806.014341862 Eh
Zero-point correction 0.284890 Eh
Thermal correction to Energy 0.303237 Eh
Thermal correction to Enthalpy 0.304182 Eh
Thermal correction to Gibbs Free Energy 0.237700 Eh
Sum of electronic and zero-point Energies -805.729452 Eh
Sum of electronic and thermal Energies -805.711105 Eh
Sum of electronic and thermal Enthalpies -805.710160 Eh
Sum of electronic and thermal Free Energies -805.776641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 6.1526 -0.0013 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8928 -114.4521 -102.5546 4.9266 0.0104 -0.0003

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