GENERAL INFO

Title: 000140212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73873
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: -728.769011094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5137 0.3139 1.2547 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9322 -92.5603 -89.0547 -15.6877 2.6229 6.4717

JOB |

Energies

Energy Value Units
SCF Done: -728.769079505 Eh
Zero-point correction 0.254586 Eh
Thermal correction to Energy 0.269039 Eh
Thermal correction to Enthalpy 0.269983 Eh
Thermal correction to Gibbs Free Energy 0.211644 Eh
Sum of electronic and zero-point Energies -728.514493 Eh
Sum of electronic and thermal Energies -728.500040 Eh
Sum of electronic and thermal Enthalpies -728.499096 Eh
Sum of electronic and thermal Free Energies -728.557435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 0.3204 1.2154 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3895 -89.1961 -89.9289 -15.5757 3.8516 6.9252

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