GENERAL INFO

Title: 000077366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48091
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: -577.503420839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -1.2557 -2.0983 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5306 -81.5466 -73.6786 8.9911 5.0940 0.6674

JOB |

Energies

Energy Value Units
SCF Done: -577.503412722 Eh
Zero-point correction 0.235035 Eh
Thermal correction to Energy 0.250118 Eh
Thermal correction to Enthalpy 0.251062 Eh
Thermal correction to Gibbs Free Energy 0.190351 Eh
Sum of electronic and zero-point Energies -577.268377 Eh
Sum of electronic and thermal Energies -577.253295 Eh
Sum of electronic and thermal Enthalpies -577.252350 Eh
Sum of electronic and thermal Free Energies -577.313062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8354 -1.3454 2.0269 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7110 -81.6429 -72.9694 -9.0346 5.1067 -1.3433

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