GENERAL INFO

Title: 000228847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.962189468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9890 -1.8240 -3.7933 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6137 -81.0528 -93.0778 -4.9255 -7.3214 -5.5748

JOB |

Energies

Energy Value Units
SCF Done: -655.962226483 Eh
Zero-point correction 0.290454 Eh
Thermal correction to Energy 0.308119 Eh
Thermal correction to Enthalpy 0.309064 Eh
Thermal correction to Gibbs Free Energy 0.243456 Eh
Sum of electronic and zero-point Energies -655.671772 Eh
Sum of electronic and thermal Energies -655.654107 Eh
Sum of electronic and thermal Enthalpies -655.653163 Eh
Sum of electronic and thermal Free Energies -655.718770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9702 1.1704 -3.6664 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7463 -77.9697 -91.9319 -3.1673 9.8809 1.8537

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