GENERAL INFO

Title: 000086950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109317
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: -577.495604764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5673 -1.9375 -0.2704 2.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8100 -71.5205 -80.6696 -1.6650 -0.9245 -1.6161

JOB |

Energies

Energy Value Units
SCF Done: -577.495616347 Eh
Zero-point correction 0.234885 Eh
Thermal correction to Energy 0.249061 Eh
Thermal correction to Enthalpy 0.250005 Eh
Thermal correction to Gibbs Free Energy 0.192966 Eh
Sum of electronic and zero-point Energies -577.260732 Eh
Sum of electronic and thermal Energies -577.246556 Eh
Sum of electronic and thermal Enthalpies -577.245612 Eh
Sum of electronic and thermal Free Energies -577.302650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 -1.6745 -1.0466 2.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0267 -77.7120 -75.7602 3.1529 -0.4827 3.8887

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