GENERAL INFO

Title: 000243670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147511
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: -542.809914584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0924 -0.5355 1.3758 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8283 -74.4104 -78.1740 -5.6209 4.0411 2.5119

JOB |

Energies

Energy Value Units
SCF Done: -542.809916772 Eh
Zero-point correction 0.282115 Eh
Thermal correction to Energy 0.297078 Eh
Thermal correction to Enthalpy 0.298023 Eh
Thermal correction to Gibbs Free Energy 0.238756 Eh
Sum of electronic and zero-point Energies -542.527801 Eh
Sum of electronic and thermal Energies -542.512838 Eh
Sum of electronic and thermal Enthalpies -542.511894 Eh
Sum of electronic and thermal Free Energies -542.571161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0524 -0.4182 -1.4460 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2202 -74.3129 -79.1500 4.9264 4.6158 -2.2500

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