GENERAL INFO

Title: 000121752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -579.842734225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8538 0.1114 -0.4985 1.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5880 -65.6354 -76.2600 4.3844 0.0749 2.3761

JOB |

Energies

Energy Value Units
SCF Done: -579.842723585 Eh
Zero-point correction 0.279914 Eh
Thermal correction to Energy 0.296230 Eh
Thermal correction to Enthalpy 0.297174 Eh
Thermal correction to Gibbs Free Energy 0.233604 Eh
Sum of electronic and zero-point Energies -579.562810 Eh
Sum of electronic and thermal Energies -579.546494 Eh
Sum of electronic and thermal Enthalpies -579.545550 Eh
Sum of electronic and thermal Free Energies -579.609120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8445 0.1876 0.5110 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9203 -65.2342 -76.3318 -3.8482 -0.0085 -2.2591

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