GENERAL INFO

Title: 000220975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132999
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: -504.720079007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7575 0.5788 1.4820 4.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6813 -65.5595 -69.6280 -1.7755 -2.4508 -0.3725

JOB |

Energies

Energy Value Units
SCF Done: -504.720007139 Eh
Zero-point correction 0.277003 Eh
Thermal correction to Energy 0.291943 Eh
Thermal correction to Enthalpy 0.292888 Eh
Thermal correction to Gibbs Free Energy 0.234137 Eh
Sum of electronic and zero-point Energies -504.443004 Eh
Sum of electronic and thermal Energies -504.428064 Eh
Sum of electronic and thermal Enthalpies -504.427119 Eh
Sum of electronic and thermal Free Energies -504.485870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7475 0.4616 -1.5479 4.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7961 -65.5064 -69.7032 1.4949 -2.7555 0.0501

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