GENERAL INFO

Title: 000073760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43252
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: -577.490211112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6150 -2.4112 -1.1824 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0768 -74.5309 -73.2923 -1.2046 -0.2505 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -577.490215861 Eh
Zero-point correction 0.235368 Eh
Thermal correction to Energy 0.250383 Eh
Thermal correction to Enthalpy 0.251327 Eh
Thermal correction to Gibbs Free Energy 0.192588 Eh
Sum of electronic and zero-point Energies -577.254848 Eh
Sum of electronic and thermal Energies -577.239833 Eh
Sum of electronic and thermal Enthalpies -577.238889 Eh
Sum of electronic and thermal Free Energies -577.297628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 -2.6817 -0.1461 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0931 -74.5243 -72.8082 1.0608 0.1246 -0.0034

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