GENERAL INFO

Title: 000021905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3
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: -657.151641453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1721 -0.6831 -0.8225 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7858 -87.1742 -90.7783 5.2650 3.8911 3.5394

JOB |

Energies

Energy Value Units
SCF Done: -657.151634098 Eh
Zero-point correction 0.316027 Eh
Thermal correction to Energy 0.333236 Eh
Thermal correction to Enthalpy 0.334180 Eh
Thermal correction to Gibbs Free Energy 0.269323 Eh
Sum of electronic and zero-point Energies -656.835607 Eh
Sum of electronic and thermal Energies -656.818398 Eh
Sum of electronic and thermal Enthalpies -656.817454 Eh
Sum of electronic and thermal Free Energies -656.882311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1270 -0.7277 -0.8985 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3053 -87.0655 -90.3731 5.4815 4.4077 3.8777

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