GENERAL INFO

Title: 000198397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -577.470386496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0304 0.0044 -0.4594 4.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0961 -75.2275 -74.9641 0.0035 -1.0155 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -577.470389692 Eh
Zero-point correction 0.238663 Eh
Thermal correction to Energy 0.250293 Eh
Thermal correction to Enthalpy 0.251237 Eh
Thermal correction to Gibbs Free Energy 0.202346 Eh
Sum of electronic and zero-point Energies -577.231726 Eh
Sum of electronic and thermal Energies -577.220097 Eh
Sum of electronic and thermal Enthalpies -577.219152 Eh
Sum of electronic and thermal Free Energies -577.268044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0282 -0.0003 0.4787 4.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0083 -75.2275 -74.9735 0.0004 -0.9917 -0.0013

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