GENERAL INFO

Title: 000074898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41776
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: -651.440147859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 -3.1723 1.0017 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1095 -86.2980 -75.1950 -1.3124 -0.7004 3.4213

JOB |

Energies

Energy Value Units
SCF Done: -651.440150949 Eh
Zero-point correction 0.217161 Eh
Thermal correction to Energy 0.232732 Eh
Thermal correction to Enthalpy 0.233676 Eh
Thermal correction to Gibbs Free Energy 0.170475 Eh
Sum of electronic and zero-point Energies -651.222990 Eh
Sum of electronic and thermal Energies -651.207419 Eh
Sum of electronic and thermal Enthalpies -651.206475 Eh
Sum of electronic and thermal Free Energies -651.269676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3152 -3.2412 0.8505 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1569 -86.5310 -74.9304 -0.6401 -0.4376 2.8777

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