GENERAL INFO

Title: 000087630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55741
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: -467.609179692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 1.3008 0.9355 1.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8251 -74.2398 -69.2652 3.5606 4.6879 -0.4764

JOB |

Energies

Energy Value Units
SCF Done: -467.609193340 Eh
Zero-point correction 0.277669 Eh
Thermal correction to Energy 0.292557 Eh
Thermal correction to Enthalpy 0.293501 Eh
Thermal correction to Gibbs Free Energy 0.233906 Eh
Sum of electronic and zero-point Energies -467.331525 Eh
Sum of electronic and thermal Energies -467.316636 Eh
Sum of electronic and thermal Enthalpies -467.315692 Eh
Sum of electronic and thermal Free Energies -467.375287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6900 -1.2398 1.0174 1.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7423 -74.0590 -69.3836 3.4281 -4.9451 0.7609

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