GENERAL INFO

Title: 000244286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.510002064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 0.8432 -2.2134 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2821 -76.5912 -74.5611 8.6894 4.4407 -0.5663

JOB |

Energies

Energy Value Units
SCF Done: -577.509951221 Eh
Zero-point correction 0.239447 Eh
Thermal correction to Energy 0.251640 Eh
Thermal correction to Enthalpy 0.252584 Eh
Thermal correction to Gibbs Free Energy 0.200971 Eh
Sum of electronic and zero-point Energies -577.270504 Eh
Sum of electronic and thermal Energies -577.258311 Eh
Sum of electronic and thermal Enthalpies -577.257367 Eh
Sum of electronic and thermal Free Energies -577.308980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1515 -0.5926 -2.2944 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0996 -77.9183 -74.9594 8.4907 -3.2190 0.3801

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