GENERAL INFO

Title: 000016680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12247
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: -728.715555421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6183 0.0032 0.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9227 -79.0499 -93.4089 0.0585 14.8659 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -728.715561873 Eh
Zero-point correction 0.248958 Eh
Thermal correction to Energy 0.266522 Eh
Thermal correction to Enthalpy 0.267466 Eh
Thermal correction to Gibbs Free Energy 0.200974 Eh
Sum of electronic and zero-point Energies -728.466604 Eh
Sum of electronic and thermal Energies -728.449040 Eh
Sum of electronic and thermal Enthalpies -728.448095 Eh
Sum of electronic and thermal Free Energies -728.514588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6183 0.0008 0.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5689 -79.1323 -93.7630 -0.0040 -14.7964 0.0011

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