GENERAL INFO

Title: 000077609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58649
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: -577.486405484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 -4.4108 -0.0373 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1220 -80.2818 -70.4713 14.2494 0.5660 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -577.486403386 Eh
Zero-point correction 0.235477 Eh
Thermal correction to Energy 0.250489 Eh
Thermal correction to Enthalpy 0.251433 Eh
Thermal correction to Gibbs Free Energy 0.189613 Eh
Sum of electronic and zero-point Energies -577.250927 Eh
Sum of electronic and thermal Energies -577.235915 Eh
Sum of electronic and thermal Enthalpies -577.234971 Eh
Sum of electronic and thermal Free Energies -577.296790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 -4.4199 0.0589 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2571 -80.5813 -70.4720 -14.5466 0.6429 -0.0523

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