GENERAL INFO

Title: 000219280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129013
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: -541.594718091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 1.3654 0.0569 1.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7067 -69.0368 -87.0259 -1.4818 -4.1586 -0.4534

JOB |

Energies

Energy Value Units
SCF Done: -541.594723382 Eh
Zero-point correction 0.259084 Eh
Thermal correction to Energy 0.274370 Eh
Thermal correction to Enthalpy 0.275314 Eh
Thermal correction to Gibbs Free Energy 0.214096 Eh
Sum of electronic and zero-point Energies -541.335640 Eh
Sum of electronic and thermal Energies -541.320353 Eh
Sum of electronic and thermal Enthalpies -541.319409 Eh
Sum of electronic and thermal Free Energies -541.380627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 0.9671 0.9398 1.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5094 -80.0158 -77.2781 3.9797 -1.9714 8.2588

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