GENERAL INFO

Title: 000066343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39511
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: -727.537821906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 -0.2022 1.5565 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0605 -71.1349 -96.7680 12.4909 0.4942 -4.1885

JOB |

Energies

Energy Value Units
SCF Done: -727.537858508 Eh
Zero-point correction 0.231030 Eh
Thermal correction to Energy 0.246484 Eh
Thermal correction to Enthalpy 0.247428 Eh
Thermal correction to Gibbs Free Energy 0.186953 Eh
Sum of electronic and zero-point Energies -727.306829 Eh
Sum of electronic and thermal Energies -727.291374 Eh
Sum of electronic and thermal Enthalpies -727.290430 Eh
Sum of electronic and thermal Free Energies -727.350905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -0.2923 -1.5431 1.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5518 -72.2814 -97.1970 -13.0624 0.9876 2.7181

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