GENERAL INFO

Title: 000022412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.410837405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3057 3.8428 -0.1709 5.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7366 -75.4160 -70.5745 -10.6938 0.4807 0.0867

JOB |

Energies

Energy Value Units
SCF Done: -540.410803921 Eh
Zero-point correction 0.243806 Eh
Thermal correction to Energy 0.254792 Eh
Thermal correction to Enthalpy 0.255736 Eh
Thermal correction to Gibbs Free Energy 0.207421 Eh
Sum of electronic and zero-point Energies -540.166998 Eh
Sum of electronic and thermal Energies -540.156012 Eh
Sum of electronic and thermal Enthalpies -540.155068 Eh
Sum of electronic and thermal Free Energies -540.203383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2147 3.9448 -0.1071 5.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5540 -76.0925 -70.5885 11.2033 -0.3000 0.2819

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