GENERAL INFO

Title: 000051621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32195
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: -577.452952675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5277 3.3910 0.0840 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2779 -78.4411 -73.9947 5.5151 2.6577 -0.5124

JOB |

Energies

Energy Value Units
SCF Done: -577.452855688 Eh
Zero-point correction 0.235083 Eh
Thermal correction to Energy 0.249843 Eh
Thermal correction to Enthalpy 0.250787 Eh
Thermal correction to Gibbs Free Energy 0.193123 Eh
Sum of electronic and zero-point Energies -577.217773 Eh
Sum of electronic and thermal Energies -577.203013 Eh
Sum of electronic and thermal Enthalpies -577.202069 Eh
Sum of electronic and thermal Free Energies -577.259732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3149 3.3779 0.5221 3.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6576 -79.6079 -74.0323 -4.9084 1.7397 -0.6395

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