GENERAL INFO

Title: 000117935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.637167910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.1042 -2.8029 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1040 -78.5536 -85.3576 -2.3698 0.0915 -0.2855

JOB |

Energies

Energy Value Units
SCF Done: -652.637194941 Eh
Zero-point correction 0.239358 Eh
Thermal correction to Energy 0.255677 Eh
Thermal correction to Enthalpy 0.256621 Eh
Thermal correction to Gibbs Free Energy 0.195290 Eh
Sum of electronic and zero-point Energies -652.397837 Eh
Sum of electronic and thermal Energies -652.381518 Eh
Sum of electronic and thermal Enthalpies -652.380574 Eh
Sum of electronic and thermal Free Energies -652.441905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -0.0433 2.8045 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8238 -78.8269 -85.5430 0.2136 -0.0488 0.1135

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