GENERAL INFO

Title: 000103728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.600213188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5277 1.2576 -0.0933 2.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7190 -74.8879 -73.4647 4.5922 4.8784 -3.6816

JOB |

Energies

Energy Value Units
SCF Done: -541.600257792 Eh
Zero-point correction 0.265910 Eh
Thermal correction to Energy 0.277651 Eh
Thermal correction to Enthalpy 0.278595 Eh
Thermal correction to Gibbs Free Energy 0.229290 Eh
Sum of electronic and zero-point Energies -541.334348 Eh
Sum of electronic and thermal Energies -541.322607 Eh
Sum of electronic and thermal Enthalpies -541.321662 Eh
Sum of electronic and thermal Free Energies -541.370968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4870 1.3354 -0.1036 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9141 -74.5456 -73.6426 4.4504 5.0809 -3.5753

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