GENERAL INFO

Title: 000221883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.472947213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -0.6799 -2.7907 2.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1892 -70.1655 -83.9444 0.7810 -2.8741 -1.2979

JOB |

Energies

Energy Value Units
SCF Done: -651.472946630 Eh
Zero-point correction 0.220741 Eh
Thermal correction to Energy 0.234128 Eh
Thermal correction to Enthalpy 0.235072 Eh
Thermal correction to Gibbs Free Energy 0.180722 Eh
Sum of electronic and zero-point Energies -651.252205 Eh
Sum of electronic and thermal Energies -651.238818 Eh
Sum of electronic and thermal Enthalpies -651.237874 Eh
Sum of electronic and thermal Free Energies -651.292225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 -1.5894 2.4001 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8913 -72.5199 -81.8674 -0.0473 -2.3980 5.3712

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