GENERAL INFO

Title: 000114569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -728.696932403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 0.1193 1.2031 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3461 -89.2983 -87.3161 -5.2091 -15.1594 7.4662

JOB |

Energies

Energy Value Units
SCF Done: -728.696941674 Eh
Zero-point correction 0.253180 Eh
Thermal correction to Energy 0.269209 Eh
Thermal correction to Enthalpy 0.270153 Eh
Thermal correction to Gibbs Free Energy 0.207307 Eh
Sum of electronic and zero-point Energies -728.443762 Eh
Sum of electronic and thermal Energies -728.427733 Eh
Sum of electronic and thermal Enthalpies -728.426789 Eh
Sum of electronic and thermal Free Energies -728.489635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 0.8872 -0.9610 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5591 -80.4904 -94.2253 13.4475 -9.8892 -3.8178

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