GENERAL INFO

Title: 000016020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.515719762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4358 4.1004 2.5014 6.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4137 -84.3360 -87.7948 7.6218 5.0229 -0.0772

JOB |

Energies

Energy Value Units
SCF Done: -727.515722922 Eh
Zero-point correction 0.229689 Eh
Thermal correction to Energy 0.245505 Eh
Thermal correction to Enthalpy 0.246450 Eh
Thermal correction to Gibbs Free Energy 0.184080 Eh
Sum of electronic and zero-point Energies -727.286034 Eh
Sum of electronic and thermal Energies -727.270218 Eh
Sum of electronic and thermal Enthalpies -727.269273 Eh
Sum of electronic and thermal Free Energies -727.331643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5970 -5.0331 2.1163 6.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6316 -86.6330 -88.5817 8.3869 -4.4289 1.9276

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