GENERAL INFO

Title: 000097999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.251307279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3223 3.2245 -0.3497 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2092 -74.3264 -66.2417 0.2849 -1.8101 0.5058

JOB |

Energies

Energy Value Units
SCF Done: -538.251289086 Eh
Zero-point correction 0.212257 Eh
Thermal correction to Energy 0.223717 Eh
Thermal correction to Enthalpy 0.224661 Eh
Thermal correction to Gibbs Free Energy 0.174695 Eh
Sum of electronic and zero-point Energies -538.039032 Eh
Sum of electronic and thermal Energies -538.027572 Eh
Sum of electronic and thermal Enthalpies -538.026628 Eh
Sum of electronic and thermal Free Energies -538.076594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2805 -3.2369 0.3883 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2512 -74.3225 -66.2868 -0.1609 1.7027 0.5804

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