GENERAL INFO

Title: 000133216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68470
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: -577.483660253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7220 -3.2555 -3.2013 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7665 -80.1213 -72.8964 4.0841 1.1642 -8.5681

JOB |

Energies

Energy Value Units
SCF Done: -577.483669012 Eh
Zero-point correction 0.235349 Eh
Thermal correction to Energy 0.250328 Eh
Thermal correction to Enthalpy 0.251272 Eh
Thermal correction to Gibbs Free Energy 0.189699 Eh
Sum of electronic and zero-point Energies -577.248320 Eh
Sum of electronic and thermal Energies -577.233341 Eh
Sum of electronic and thermal Enthalpies -577.232397 Eh
Sum of electronic and thermal Free Energies -577.293970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7535 3.2571 3.1923 4.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7539 -80.4792 -72.9945 -4.1612 -1.0552 -8.7545

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