GENERAL INFO

Title: 000290962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182262
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: -656.943917506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2453 -0.7240 -1.6447 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2033 -86.5737 -94.8815 2.6472 -3.8334 -4.0748

JOB |

Energies

Energy Value Units
SCF Done: -656.943917783 Eh
Zero-point correction 0.303848 Eh
Thermal correction to Energy 0.318783 Eh
Thermal correction to Enthalpy 0.319728 Eh
Thermal correction to Gibbs Free Energy 0.263532 Eh
Sum of electronic and zero-point Energies -656.640070 Eh
Sum of electronic and thermal Energies -656.625134 Eh
Sum of electronic and thermal Enthalpies -656.624190 Eh
Sum of electronic and thermal Free Energies -656.680385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4228 0.0612 1.1536 5.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3474 -86.6945 -95.0956 0.1853 4.6582 -4.9738

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