GENERAL INFO

Title: 000104324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83137
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: -579.825605522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 0.0967 1.2223 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0803 -72.6559 -76.5260 -4.9179 -2.7874 -0.3961

JOB |

Energies

Energy Value Units
SCF Done: -579.825597888 Eh
Zero-point correction 0.279241 Eh
Thermal correction to Energy 0.295641 Eh
Thermal correction to Enthalpy 0.296585 Eh
Thermal correction to Gibbs Free Energy 0.232013 Eh
Sum of electronic and zero-point Energies -579.546357 Eh
Sum of electronic and thermal Energies -579.529957 Eh
Sum of electronic and thermal Enthalpies -579.529013 Eh
Sum of electronic and thermal Free Energies -579.593585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5538 -0.1127 1.2274 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0656 -72.7988 -76.4863 -4.8117 2.8347 0.4286

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