GENERAL INFO

Title: 000025009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -619.094432273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2863 -1.4023 -1.9151 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4110 -77.8779 -84.3286 0.7955 4.8800 -1.2310

JOB |

Energies

Energy Value Units
SCF Done: -619.094452354 Eh
Zero-point correction 0.310525 Eh
Thermal correction to Energy 0.327011 Eh
Thermal correction to Enthalpy 0.327955 Eh
Thermal correction to Gibbs Free Energy 0.264798 Eh
Sum of electronic and zero-point Energies -618.783928 Eh
Sum of electronic and thermal Energies -618.767442 Eh
Sum of electronic and thermal Enthalpies -618.766497 Eh
Sum of electronic and thermal Free Energies -618.829654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8148 -1.8502 -1.7891 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6324 -78.2632 -83.1433 0.7911 5.1760 -1.1227

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