GENERAL INFO

Title: 000256817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162283
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: -616.749513483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6712 1.2599 -0.9678 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5507 -83.3866 -78.4644 -1.0152 -3.1395 -3.6414

JOB |

Energies

Energy Value Units
SCF Done: -616.749369805 Eh
Zero-point correction 0.266267 Eh
Thermal correction to Energy 0.280823 Eh
Thermal correction to Enthalpy 0.281767 Eh
Thermal correction to Gibbs Free Energy 0.225111 Eh
Sum of electronic and zero-point Energies -616.483103 Eh
Sum of electronic and thermal Energies -616.468547 Eh
Sum of electronic and thermal Enthalpies -616.467603 Eh
Sum of electronic and thermal Free Energies -616.524258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7189 1.4120 -0.6831 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0990 -81.9603 -80.2610 0.0202 -2.3443 -4.3766

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