GENERAL INFO

Title: 000227359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143271
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: -467.645796806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 -0.9687 -2.7814 2.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9742 -70.5690 -77.3811 0.2018 0.0080 -2.4484

JOB |

Energies

Energy Value Units
SCF Done: -467.645788636 Eh
Zero-point correction 0.277362 Eh
Thermal correction to Energy 0.291992 Eh
Thermal correction to Enthalpy 0.292936 Eh
Thermal correction to Gibbs Free Energy 0.235808 Eh
Sum of electronic and zero-point Energies -467.368426 Eh
Sum of electronic and thermal Energies -467.353797 Eh
Sum of electronic and thermal Enthalpies -467.352853 Eh
Sum of electronic and thermal Free Energies -467.409981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3114 -1.0655 -2.7495 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9698 -70.7765 -77.2402 0.2374 0.1445 -2.7216

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