GENERAL INFO

Title: 000221254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.649753399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0017 -1.6767 1.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8434 -69.9171 -72.2310 0.1869 -0.0002 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -467.649753344 Eh
Zero-point correction 0.279203 Eh
Thermal correction to Energy 0.292605 Eh
Thermal correction to Enthalpy 0.293549 Eh
Thermal correction to Gibbs Free Energy 0.240129 Eh
Sum of electronic and zero-point Energies -467.370551 Eh
Sum of electronic and thermal Energies -467.357149 Eh
Sum of electronic and thermal Enthalpies -467.356204 Eh
Sum of electronic and thermal Free Energies -467.409624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 1.6767 1.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8432 -69.9172 -72.3132 -0.1864 0.0001 0.0007

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