GENERAL INFO

Title: 000220007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O3
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: -579.838966327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6794 -2.8360 0.2321 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7553 -76.3380 -72.9080 -8.6476 0.3135 -8.3213

JOB |

Energies

Energy Value Units
SCF Done: -579.838867212 Eh
Zero-point correction 0.281619 Eh
Thermal correction to Energy 0.297181 Eh
Thermal correction to Enthalpy 0.298126 Eh
Thermal correction to Gibbs Free Energy 0.239613 Eh
Sum of electronic and zero-point Energies -579.557248 Eh
Sum of electronic and thermal Energies -579.541686 Eh
Sum of electronic and thermal Enthalpies -579.540742 Eh
Sum of electronic and thermal Free Energies -579.599254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6530 2.8455 0.3022 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9856 -73.2381 -76.0319 8.3071 1.4224 -8.2227

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