GENERAL INFO

Title: 000109455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85307
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: -727.520031473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 3.2351 1.5155 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7619 -82.1898 -90.5052 -7.4978 7.2624 1.1946

JOB |

Energies

Energy Value Units
SCF Done: -727.520017762 Eh
Zero-point correction 0.232126 Eh
Thermal correction to Energy 0.246653 Eh
Thermal correction to Enthalpy 0.247597 Eh
Thermal correction to Gibbs Free Energy 0.189054 Eh
Sum of electronic and zero-point Energies -727.287891 Eh
Sum of electronic and thermal Energies -727.273365 Eh
Sum of electronic and thermal Enthalpies -727.272421 Eh
Sum of electronic and thermal Free Energies -727.330963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 3.4860 1.0937 3.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5127 -83.2304 -89.1219 -7.1679 8.4863 0.0426

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