GENERAL INFO

Title: 000062903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44113
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: -579.842645262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7683 1.5578 -0.6033 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6849 -78.1670 -75.6842 15.3775 0.5762 1.4794

JOB |

Energies

Energy Value Units
SCF Done: -579.842640109 Eh
Zero-point correction 0.281032 Eh
Thermal correction to Energy 0.297267 Eh
Thermal correction to Enthalpy 0.298211 Eh
Thermal correction to Gibbs Free Energy 0.234139 Eh
Sum of electronic and zero-point Energies -579.561608 Eh
Sum of electronic and thermal Energies -579.545373 Eh
Sum of electronic and thermal Enthalpies -579.544429 Eh
Sum of electronic and thermal Free Energies -579.608501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 1.5836 0.6593 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1267 -78.8783 -75.7966 -15.4530 0.1297 -1.7476

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