GENERAL INFO

Title: 000182610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113860
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: -727.549367470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 -0.7612 -4.4546 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2489 -108.9625 -83.7530 7.2395 3.2625 2.9695

JOB |

Energies

Energy Value Units
SCF Done: -727.549371385 Eh
Zero-point correction 0.231461 Eh
Thermal correction to Energy 0.246101 Eh
Thermal correction to Enthalpy 0.247046 Eh
Thermal correction to Gibbs Free Energy 0.188500 Eh
Sum of electronic and zero-point Energies -727.317910 Eh
Sum of electronic and thermal Energies -727.303270 Eh
Sum of electronic and thermal Enthalpies -727.302326 Eh
Sum of electronic and thermal Free Energies -727.360872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6637 0.8382 4.4588 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1932 -108.9903 -84.7718 -7.2376 -3.8997 3.1123

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