GENERAL INFO

Title: 000110715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88895
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: -727.525822294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -0.2655 0.2374 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2897 -85.4788 -86.2061 7.7495 -3.4817 0.6369

JOB |

Energies

Energy Value Units
SCF Done: -727.525781527 Eh
Zero-point correction 0.231370 Eh
Thermal correction to Energy 0.246427 Eh
Thermal correction to Enthalpy 0.247371 Eh
Thermal correction to Gibbs Free Energy 0.186756 Eh
Sum of electronic and zero-point Energies -727.294411 Eh
Sum of electronic and thermal Energies -727.279355 Eh
Sum of electronic and thermal Enthalpies -727.278411 Eh
Sum of electronic and thermal Free Energies -727.339025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1771 -0.3958 0.2967 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3629 -86.5461 -86.0643 8.3350 -1.3390 1.2450

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