GENERAL INFO

Title: 000264228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.718954690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1504 0.2180 -0.4955 0.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0606 -71.7584 -68.7128 10.8700 -2.9168 3.3571

JOB |

Energies

Energy Value Units
SCF Done: -504.718898336 Eh
Zero-point correction 0.275937 Eh
Thermal correction to Energy 0.291041 Eh
Thermal correction to Enthalpy 0.291985 Eh
Thermal correction to Gibbs Free Energy 0.232642 Eh
Sum of electronic and zero-point Energies -504.442962 Eh
Sum of electronic and thermal Energies -504.427858 Eh
Sum of electronic and thermal Enthalpies -504.426913 Eh
Sum of electronic and thermal Free Energies -504.486256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1472 -0.1633 -0.5169 0.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9182 -71.0987 -69.5208 10.4590 4.0779 -3.6846

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