GENERAL INFO

Title: 000273223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6
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: -956.345228033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9185 4.5035 0.4286 5.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6249 -104.4275 -123.0795 -7.8783 -9.3748 -8.9523

JOB |

Energies

Energy Value Units
SCF Done: -956.345203491 Eh
Zero-point correction 0.293617 Eh
Thermal correction to Energy 0.314611 Eh
Thermal correction to Enthalpy 0.315556 Eh
Thermal correction to Gibbs Free Energy 0.241395 Eh
Sum of electronic and zero-point Energies -956.051586 Eh
Sum of electronic and thermal Energies -956.030592 Eh
Sum of electronic and thermal Enthalpies -956.029648 Eh
Sum of electronic and thermal Free Energies -956.103809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9411 -0.6043 -0.4070 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7539 -94.4235 -123.0639 3.7695 13.0482 -1.4505

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