GENERAL INFO

Title: 000175220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.897751874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0716 -3.6464 0.5039 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0113 -80.2047 -79.7140 10.5277 -1.9700 0.5371

JOB |

Energies

Energy Value Units
SCF Done: -617.897727708 Eh
Zero-point correction 0.285223 Eh
Thermal correction to Energy 0.302279 Eh
Thermal correction to Enthalpy 0.303224 Eh
Thermal correction to Gibbs Free Energy 0.236317 Eh
Sum of electronic and zero-point Energies -617.612504 Eh
Sum of electronic and thermal Energies -617.595448 Eh
Sum of electronic and thermal Enthalpies -617.594504 Eh
Sum of electronic and thermal Free Energies -617.661411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0477 -3.7003 -0.0582 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3099 -80.8213 -79.5654 11.2634 -0.2825 0.3795

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