GENERAL INFO

Title: 000259753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.583093700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2726 0.6117 -2.5351 3.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5154 -74.4584 -72.9118 0.8074 -2.4298 3.9422

JOB |

Energies

Energy Value Units
SCF Done: -541.583080003 Eh
Zero-point correction 0.264718 Eh
Thermal correction to Energy 0.276891 Eh
Thermal correction to Enthalpy 0.277835 Eh
Thermal correction to Gibbs Free Energy 0.227624 Eh
Sum of electronic and zero-point Energies -541.318362 Eh
Sum of electronic and thermal Energies -541.306189 Eh
Sum of electronic and thermal Enthalpies -541.305245 Eh
Sum of electronic and thermal Free Energies -541.355456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2222 0.6423 2.5718 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3517 -74.4392 -73.1875 -0.9398 -2.4714 -4.0918

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