GENERAL INFO

Title: 000249201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.746945733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7917 1.9793 0.3594 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5455 -86.0552 -85.3138 -2.6118 -2.0543 -7.9278

JOB |

Energies

Energy Value Units
SCF Done: -616.747005124 Eh
Zero-point correction 0.264196 Eh
Thermal correction to Energy 0.280146 Eh
Thermal correction to Enthalpy 0.281090 Eh
Thermal correction to Gibbs Free Energy 0.218898 Eh
Sum of electronic and zero-point Energies -616.482809 Eh
Sum of electronic and thermal Energies -616.466859 Eh
Sum of electronic and thermal Enthalpies -616.465915 Eh
Sum of electronic and thermal Free Energies -616.528107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0845 -1.4925 1.1263 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5416 -78.6115 -90.0044 -2.9216 6.1792 3.3546

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