GENERAL INFO

Title: 000038295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24980
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: -727.523322070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4017 -1.5442 1.6229 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9006 -80.3171 -89.3422 -4.2442 -1.4174 -3.4323

JOB |

Energies

Energy Value Units
SCF Done: -727.523317147 Eh
Zero-point correction 0.231432 Eh
Thermal correction to Energy 0.246369 Eh
Thermal correction to Enthalpy 0.247313 Eh
Thermal correction to Gibbs Free Energy 0.186964 Eh
Sum of electronic and zero-point Energies -727.291885 Eh
Sum of electronic and thermal Energies -727.276948 Eh
Sum of electronic and thermal Enthalpies -727.276004 Eh
Sum of electronic and thermal Free Energies -727.336353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 -1.5430 -1.5852 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3151 -79.9358 -89.5425 4.2051 -1.7737 2.8552

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