GENERAL INFO

Title: 000184105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112891
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: -729.972560033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3679 -4.5930 -1.1209 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8966 -100.0242 -93.9841 5.5249 1.9756 4.6199

JOB |

Energies

Energy Value Units
SCF Done: -729.972565694 Eh
Zero-point correction 0.275635 Eh
Thermal correction to Energy 0.292498 Eh
Thermal correction to Enthalpy 0.293442 Eh
Thermal correction to Gibbs Free Energy 0.229167 Eh
Sum of electronic and zero-point Energies -729.696931 Eh
Sum of electronic and thermal Energies -729.680067 Eh
Sum of electronic and thermal Enthalpies -729.679123 Eh
Sum of electronic and thermal Free Energies -729.743398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3225 4.5973 -1.1174 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8279 -100.3397 -94.0611 5.9316 -1.9708 -4.5010

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