GENERAL INFO

Title: 000041324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.749557804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7511 -0.5403 0.6506 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9274 -78.7571 -79.1931 -2.8820 3.3712 0.7840

JOB |

Energies

Energy Value Units
SCF Done: -543.749531242 Eh
Zero-point correction 0.294477 Eh
Thermal correction to Energy 0.307082 Eh
Thermal correction to Enthalpy 0.308026 Eh
Thermal correction to Gibbs Free Energy 0.256698 Eh
Sum of electronic and zero-point Energies -543.455054 Eh
Sum of electronic and thermal Energies -543.442449 Eh
Sum of electronic and thermal Enthalpies -543.441505 Eh
Sum of electronic and thermal Free Energies -543.492833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7407 -0.5983 0.6590 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2392 -78.8830 -79.2134 -3.3051 3.4848 0.8660

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