GENERAL INFO

Title: 000140898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73776
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: -467.646723777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -2.7737 0.9361 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6620 -75.3753 -69.5082 -1.4190 0.2466 1.6211

JOB |

Energies

Energy Value Units
SCF Done: -467.646704094 Eh
Zero-point correction 0.277292 Eh
Thermal correction to Energy 0.291252 Eh
Thermal correction to Enthalpy 0.292196 Eh
Thermal correction to Gibbs Free Energy 0.235486 Eh
Sum of electronic and zero-point Energies -467.369413 Eh
Sum of electronic and thermal Energies -467.355453 Eh
Sum of electronic and thermal Enthalpies -467.354508 Eh
Sum of electronic and thermal Free Energies -467.411219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 2.7783 -0.9189 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6829 -75.5228 -69.4377 1.4656 -0.2387 1.5347

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