GENERAL INFO

Title: 000027892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.085098346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 0.2967 -1.4531 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4474 -82.7516 -89.5899 2.9395 -4.8086 1.4380

JOB |

Energies

Energy Value Units
SCF Done: -620.085121864 Eh
Zero-point correction 0.314714 Eh
Thermal correction to Energy 0.332870 Eh
Thermal correction to Enthalpy 0.333814 Eh
Thermal correction to Gibbs Free Energy 0.265268 Eh
Sum of electronic and zero-point Energies -619.770408 Eh
Sum of electronic and thermal Energies -619.752252 Eh
Sum of electronic and thermal Enthalpies -619.751308 Eh
Sum of electronic and thermal Free Energies -619.819854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9239 -0.2179 -1.4754 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4413 -82.6927 -89.8131 2.7599 5.0561 -1.1760

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