GENERAL INFO

Title: 000244343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.943952087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -0.0904 -0.6997 0.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7662 -77.3351 -85.6853 0.2766 -2.3998 6.7063

JOB |

Energies

Energy Value Units
SCF Done: -617.943963637 Eh
Zero-point correction 0.285869 Eh
Thermal correction to Energy 0.303124 Eh
Thermal correction to Enthalpy 0.304069 Eh
Thermal correction to Gibbs Free Energy 0.237824 Eh
Sum of electronic and zero-point Energies -617.658095 Eh
Sum of electronic and thermal Energies -617.640839 Eh
Sum of electronic and thermal Enthalpies -617.639895 Eh
Sum of electronic and thermal Free Energies -617.706140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1026 0.0366 -0.7072 0.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7067 -77.9348 -85.1924 -0.5312 0.6903 -7.3442

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