GENERAL INFO

Title: 000008842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.615008245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6707 -0.4141 0.2472 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6880 -69.0174 -70.3367 4.1936 -0.8358 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -467.615000513 Eh
Zero-point correction 0.277603 Eh
Thermal correction to Energy 0.292358 Eh
Thermal correction to Enthalpy 0.293303 Eh
Thermal correction to Gibbs Free Energy 0.234458 Eh
Sum of electronic and zero-point Energies -467.337397 Eh
Sum of electronic and thermal Energies -467.322642 Eh
Sum of electronic and thermal Enthalpies -467.321698 Eh
Sum of electronic and thermal Free Energies -467.380543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6729 0.3918 0.2584 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5390 -68.9468 -70.3516 4.0541 0.9125 -0.2165

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