GENERAL INFO

Title: 000235914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.885553634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7479 0.0055 2.5417 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4354 -96.7416 -103.6682 -1.1851 6.2823 -0.1131

JOB |

Energies

Energy Value Units
SCF Done: -804.885521453 Eh
Zero-point correction 0.264792 Eh
Thermal correction to Energy 0.281968 Eh
Thermal correction to Enthalpy 0.282912 Eh
Thermal correction to Gibbs Free Energy 0.218870 Eh
Sum of electronic and zero-point Energies -804.620730 Eh
Sum of electronic and thermal Energies -804.603554 Eh
Sum of electronic and thermal Enthalpies -804.602610 Eh
Sum of electronic and thermal Free Energies -804.666652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 -0.2052 -2.5626 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7042 -96.8826 -104.0581 1.2078 5.3596 -0.5839

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