GENERAL INFO

Title: 000031287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20286
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: -579.835809575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3439 1.8219 0.6787 1.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2776 -79.5560 -71.3989 14.3189 5.7616 -1.1478

JOB |

Energies

Energy Value Units
SCF Done: -579.835804751 Eh
Zero-point correction 0.280217 Eh
Thermal correction to Energy 0.296732 Eh
Thermal correction to Enthalpy 0.297676 Eh
Thermal correction to Gibbs Free Energy 0.233527 Eh
Sum of electronic and zero-point Energies -579.555588 Eh
Sum of electronic and thermal Energies -579.539073 Eh
Sum of electronic and thermal Enthalpies -579.538129 Eh
Sum of electronic and thermal Free Energies -579.602277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3351 -1.8057 0.7251 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1318 -79.5683 -71.5797 14.1398 -6.0952 1.5027

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