GENERAL INFO

Title: 000081769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.883374112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9726 -1.2377 -0.9183 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9392 -88.1164 -88.5672 6.8069 1.0948 -0.8330

JOB |

Energies

Energy Value Units
SCF Done: -618.883324025 Eh
Zero-point correction 0.292502 Eh
Thermal correction to Energy 0.310015 Eh
Thermal correction to Enthalpy 0.310959 Eh
Thermal correction to Gibbs Free Energy 0.243911 Eh
Sum of electronic and zero-point Energies -618.590822 Eh
Sum of electronic and thermal Energies -618.573309 Eh
Sum of electronic and thermal Enthalpies -618.572365 Eh
Sum of electronic and thermal Free Energies -618.639413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9638 -1.4777 0.4750 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1599 -88.9112 -87.9909 -6.9219 -1.1578 0.7787

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