GENERAL INFO

Title: 000082536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52234
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: -578.667659699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5874 -0.4663 1.6839 3.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4463 -86.0751 -70.6449 1.4994 5.0955 1.2433

JOB |

Energies

Energy Value Units
SCF Done: -578.667657970 Eh
Zero-point correction 0.263167 Eh
Thermal correction to Energy 0.276261 Eh
Thermal correction to Enthalpy 0.277205 Eh
Thermal correction to Gibbs Free Energy 0.222946 Eh
Sum of electronic and zero-point Energies -578.404491 Eh
Sum of electronic and thermal Energies -578.391397 Eh
Sum of electronic and thermal Enthalpies -578.390453 Eh
Sum of electronic and thermal Free Energies -578.444712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 -0.6175 1.6972 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3126 -86.0692 -70.6429 1.5041 5.1138 1.0030

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