GENERAL INFO

Title: 000240150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.765391139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 0.1324 -0.2189 0.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9042 -73.7476 -77.6637 0.2200 -3.2266 6.6770

JOB |

Energies

Energy Value Units
SCF Done: -542.765349797 Eh
Zero-point correction 0.285319 Eh
Thermal correction to Energy 0.299275 Eh
Thermal correction to Enthalpy 0.300219 Eh
Thermal correction to Gibbs Free Energy 0.244619 Eh
Sum of electronic and zero-point Energies -542.480031 Eh
Sum of electronic and thermal Energies -542.466075 Eh
Sum of electronic and thermal Enthalpies -542.465131 Eh
Sum of electronic and thermal Free Energies -542.520731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 0.1388 0.2213 0.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8475 -73.5864 -77.9075 -0.3721 -2.6101 -6.8887

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