GENERAL INFO

Title: 000034722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.532653930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5293 -1.8758 1.8951 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7384 -66.8394 -70.0645 3.1062 0.5031 -2.0572

JOB |

Energies

Energy Value Units
SCF Done: -503.532657410 Eh
Zero-point correction 0.254597 Eh
Thermal correction to Energy 0.268031 Eh
Thermal correction to Enthalpy 0.268975 Eh
Thermal correction to Gibbs Free Energy 0.215394 Eh
Sum of electronic and zero-point Energies -503.278060 Eh
Sum of electronic and thermal Energies -503.264626 Eh
Sum of electronic and thermal Enthalpies -503.263682 Eh
Sum of electronic and thermal Free Energies -503.317264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 1.7744 2.0293 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7172 -67.1359 -69.7111 3.0423 -0.2291 2.3159

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