GENERAL INFO

Title: 000126817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67899
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: -727.550682867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6237 -2.4586 1.6296 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3990 -87.1890 -87.6574 -9.8449 -4.2390 -1.6858

JOB |

Energies

Energy Value Units
SCF Done: -727.550699310 Eh
Zero-point correction 0.231497 Eh
Thermal correction to Energy 0.246819 Eh
Thermal correction to Enthalpy 0.247764 Eh
Thermal correction to Gibbs Free Energy 0.187144 Eh
Sum of electronic and zero-point Energies -727.319202 Eh
Sum of electronic and thermal Energies -727.303880 Eh
Sum of electronic and thermal Enthalpies -727.302936 Eh
Sum of electronic and thermal Free Energies -727.363555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 2.8592 0.7281 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2151 -85.7199 -88.0378 -7.7524 6.9880 0.7369

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