GENERAL INFO

Title: 000112036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -615.554000199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 2.3219 -0.3191 2.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6988 -88.8326 -78.7501 -6.2477 -2.0429 -5.2552

JOB |

Energies

Energy Value Units
SCF Done: -615.553925158 Eh
Zero-point correction 0.245102 Eh
Thermal correction to Energy 0.259077 Eh
Thermal correction to Enthalpy 0.260022 Eh
Thermal correction to Gibbs Free Energy 0.202328 Eh
Sum of electronic and zero-point Energies -615.308823 Eh
Sum of electronic and thermal Energies -615.294848 Eh
Sum of electronic and thermal Enthalpies -615.293904 Eh
Sum of electronic and thermal Free Energies -615.351597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -2.2774 -0.5504 2.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4869 -89.9701 -77.7208 -5.9991 1.4008 4.2724

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