GENERAL INFO

Title: 000032038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.410785430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2254 5.3238 -0.8584 5.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7574 -82.7534 -77.7028 0.2925 4.7220 -0.6645

JOB |

Energies

Energy Value Units
SCF Done: -651.410789978 Eh
Zero-point correction 0.214746 Eh
Thermal correction to Energy 0.230501 Eh
Thermal correction to Enthalpy 0.231445 Eh
Thermal correction to Gibbs Free Energy 0.169289 Eh
Sum of electronic and zero-point Energies -651.196044 Eh
Sum of electronic and thermal Energies -651.180289 Eh
Sum of electronic and thermal Enthalpies -651.179345 Eh
Sum of electronic and thermal Free Energies -651.241501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 5.3837 0.2588 5.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7425 -83.1810 -78.2957 -1.4758 4.4412 -1.9626

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