GENERAL INFO

Title: 000068825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43144
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: -728.707934745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -0.0445 -0.2273 1.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1179 -72.1398 -100.6103 9.8530 5.0551 4.8154

JOB |

Energies

Energy Value Units
SCF Done: -728.707922485 Eh
Zero-point correction 0.253677 Eh
Thermal correction to Energy 0.269673 Eh
Thermal correction to Enthalpy 0.270618 Eh
Thermal correction to Gibbs Free Energy 0.208831 Eh
Sum of electronic and zero-point Energies -728.454246 Eh
Sum of electronic and thermal Energies -728.438249 Eh
Sum of electronic and thermal Enthalpies -728.437305 Eh
Sum of electronic and thermal Free Energies -728.499092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2292 -0.3866 0.1013 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9574 -80.5487 -100.8229 -10.0367 1.7188 -5.0698

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