GENERAL INFO

Title: 000083052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -579.854682121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 2.6751 -0.2311 2.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9793 -83.3281 -74.1352 2.8211 -3.6635 1.3527

JOB |

Energies

Energy Value Units
SCF Done: -579.854678853 Eh
Zero-point correction 0.280438 Eh
Thermal correction to Energy 0.296376 Eh
Thermal correction to Enthalpy 0.297320 Eh
Thermal correction to Gibbs Free Energy 0.235501 Eh
Sum of electronic and zero-point Energies -579.574241 Eh
Sum of electronic and thermal Energies -579.558303 Eh
Sum of electronic and thermal Enthalpies -579.557359 Eh
Sum of electronic and thermal Free Energies -579.619177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4669 -2.6785 -0.0826 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9730 -83.9078 -73.9457 2.7658 3.5882 -0.7572

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