GENERAL INFO

Title: 000057482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35908
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: -540.335413483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 -0.9918 1.3910 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9237 -68.4206 -76.5770 -0.5726 1.6812 1.7517

JOB |

Energies

Energy Value Units
SCF Done: -540.335393580 Eh
Zero-point correction 0.234583 Eh
Thermal correction to Energy 0.249710 Eh
Thermal correction to Enthalpy 0.250655 Eh
Thermal correction to Gibbs Free Energy 0.191823 Eh
Sum of electronic and zero-point Energies -540.100810 Eh
Sum of electronic and thermal Energies -540.085683 Eh
Sum of electronic and thermal Enthalpies -540.084739 Eh
Sum of electronic and thermal Free Energies -540.143570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 -0.8808 1.4705 1.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8065 -68.2826 -76.7789 -0.4144 1.3479 1.1663

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