GENERAL INFO

Title: 000045283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28284
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: -577.462784880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7563 -0.6459 -0.7076 2.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3314 -77.3963 -71.1767 -4.8940 -4.0068 0.3002

JOB |

Energies

Energy Value Units
SCF Done: -577.462754195 Eh
Zero-point correction 0.238818 Eh
Thermal correction to Energy 0.250875 Eh
Thermal correction to Enthalpy 0.251819 Eh
Thermal correction to Gibbs Free Energy 0.200349 Eh
Sum of electronic and zero-point Energies -577.223936 Eh
Sum of electronic and thermal Energies -577.211880 Eh
Sum of electronic and thermal Enthalpies -577.210935 Eh
Sum of electronic and thermal Free Energies -577.262406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7468 0.9114 -0.3457 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5984 -75.7034 -72.8955 -6.0527 1.3118 -2.9165

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