GENERAL INFO

Title: 000168502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -729.964034396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0316 1.9487 -2.1253 3.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7976 -88.2387 -95.3208 -1.4810 -1.9381 6.8501

JOB |

Energies

Energy Value Units
SCF Done: -729.964024652 Eh
Zero-point correction 0.275148 Eh
Thermal correction to Energy 0.291958 Eh
Thermal correction to Enthalpy 0.292902 Eh
Thermal correction to Gibbs Free Energy 0.230890 Eh
Sum of electronic and zero-point Energies -729.688877 Eh
Sum of electronic and thermal Energies -729.672067 Eh
Sum of electronic and thermal Enthalpies -729.671123 Eh
Sum of electronic and thermal Free Energies -729.733134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0073 -2.0209 2.0687 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8238 -88.9407 -94.8670 1.3716 1.9331 7.1682

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