GENERAL INFO

Title: 000083492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55356
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: -577.470878337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6950 0.0295 -0.0160 0.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7467 -80.4798 -73.1025 14.9972 -2.6414 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -577.470888557 Eh
Zero-point correction 0.235035 Eh
Thermal correction to Energy 0.249787 Eh
Thermal correction to Enthalpy 0.250732 Eh
Thermal correction to Gibbs Free Energy 0.192769 Eh
Sum of electronic and zero-point Energies -577.235853 Eh
Sum of electronic and thermal Energies -577.221101 Eh
Sum of electronic and thermal Enthalpies -577.220157 Eh
Sum of electronic and thermal Free Energies -577.278120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6955 -0.0120 -0.0172 0.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1803 -81.2214 -73.0883 14.6065 2.9157 0.0956

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