GENERAL INFO

Title: 000297207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.517612877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1265 -2.0761 -0.0540 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1199 -82.0790 -86.6207 10.5483 7.5979 1.9478

JOB |

Energies

Energy Value Units
SCF Done: -727.517623141 Eh
Zero-point correction 0.229964 Eh
Thermal correction to Energy 0.245620 Eh
Thermal correction to Enthalpy 0.246564 Eh
Thermal correction to Gibbs Free Energy 0.182359 Eh
Sum of electronic and zero-point Energies -727.287659 Eh
Sum of electronic and thermal Energies -727.272003 Eh
Sum of electronic and thermal Enthalpies -727.271059 Eh
Sum of electronic and thermal Free Energies -727.335264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0980 1.9545 -0.7823 2.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8697 -82.1965 -87.5678 -12.7048 -2.1008 -0.7943

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