GENERAL INFO

Title: 000221155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129875
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: -579.848618625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7078 0.6634 -1.8764 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7445 -67.7922 -76.7034 -4.3355 1.8641 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -579.848575500 Eh
Zero-point correction 0.279135 Eh
Thermal correction to Energy 0.294653 Eh
Thermal correction to Enthalpy 0.295598 Eh
Thermal correction to Gibbs Free Energy 0.235815 Eh
Sum of electronic and zero-point Energies -579.569441 Eh
Sum of electronic and thermal Energies -579.553922 Eh
Sum of electronic and thermal Enthalpies -579.552978 Eh
Sum of electronic and thermal Free Energies -579.612761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1174 -0.3222 1.7634 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9451 -68.7301 -77.7534 4.8952 -2.6998 -0.3574

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