GENERAL INFO

Title: 000068333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3
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: -578.692918030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.2719 0.0006 0.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6974 -81.6615 -72.3136 -0.0011 -0.0655 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -578.692917849 Eh
Zero-point correction 0.259240 Eh
Thermal correction to Energy 0.273962 Eh
Thermal correction to Enthalpy 0.274906 Eh
Thermal correction to Gibbs Free Energy 0.215198 Eh
Sum of electronic and zero-point Energies -578.433678 Eh
Sum of electronic and thermal Energies -578.418956 Eh
Sum of electronic and thermal Enthalpies -578.418012 Eh
Sum of electronic and thermal Free Energies -578.477720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.2719 0.0006 0.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6975 -81.6736 -72.3135 -0.0006 -0.0785 -0.0005

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