GENERAL INFO

Title: 000130246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66731
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: -577.499634394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 5.4267 -0.0897 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8068 -80.3122 -73.1997 7.1004 -4.3468 2.0347

JOB |

Energies

Energy Value Units
SCF Done: -577.499613914 Eh
Zero-point correction 0.238717 Eh
Thermal correction to Energy 0.251956 Eh
Thermal correction to Enthalpy 0.252900 Eh
Thermal correction to Gibbs Free Energy 0.198840 Eh
Sum of electronic and zero-point Energies -577.260897 Eh
Sum of electronic and thermal Energies -577.247658 Eh
Sum of electronic and thermal Enthalpies -577.246713 Eh
Sum of electronic and thermal Free Energies -577.300774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 5.4210 -0.4272 5.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3309 -78.6691 -72.0124 -8.3238 -2.6813 0.4734

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