GENERAL INFO

Title: 000270622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.932935213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 -0.1235 -0.7517 1.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2916 -89.2108 -93.7889 -3.5563 -3.7646 -2.1812

JOB |

Energies

Energy Value Units
SCF Done: -656.932937780 Eh
Zero-point correction 0.304807 Eh
Thermal correction to Energy 0.318695 Eh
Thermal correction to Enthalpy 0.319639 Eh
Thermal correction to Gibbs Free Energy 0.264837 Eh
Sum of electronic and zero-point Energies -656.628130 Eh
Sum of electronic and thermal Energies -656.614243 Eh
Sum of electronic and thermal Enthalpies -656.613299 Eh
Sum of electronic and thermal Free Energies -656.668100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 -0.1445 0.7485 1.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2704 -89.4207 -93.6130 3.6348 -3.6413 2.3474

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