GENERAL INFO

Title: 000273838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.306617092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 0.8515 2.7626 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0626 -67.6542 -77.6791 -0.7394 -2.6463 -3.2749

JOB |

Energies

Energy Value Units
SCF Done: -576.306656152 Eh
Zero-point correction 0.221006 Eh
Thermal correction to Energy 0.230764 Eh
Thermal correction to Enthalpy 0.231708 Eh
Thermal correction to Gibbs Free Energy 0.186156 Eh
Sum of electronic and zero-point Energies -576.085650 Eh
Sum of electronic and thermal Energies -576.075893 Eh
Sum of electronic and thermal Enthalpies -576.074948 Eh
Sum of electronic and thermal Free Energies -576.120500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 -0.0484 2.8970 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0051 -66.6831 -78.8271 -0.0610 2.6823 0.1960

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