GENERAL INFO

Title: 000222200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130115
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: -616.750236906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3248 -0.9875 1.0743 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0814 -76.7567 -88.9272 -4.6641 -6.8743 -5.5862

JOB |

Energies

Energy Value Units
SCF Done: -616.750159133 Eh
Zero-point correction 0.262357 Eh
Thermal correction to Energy 0.278980 Eh
Thermal correction to Enthalpy 0.279924 Eh
Thermal correction to Gibbs Free Energy 0.217791 Eh
Sum of electronic and zero-point Energies -616.487802 Eh
Sum of electronic and thermal Energies -616.471179 Eh
Sum of electronic and thermal Enthalpies -616.470235 Eh
Sum of electronic and thermal Free Energies -616.532368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4273 0.8940 -1.0237 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6463 -77.2905 -88.8274 4.3150 6.8608 -5.8109

Report data Creative Commons License
This HTML file Creative Commons License