GENERAL INFO

Title: 000020219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -580.827745407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 -1.5111 0.2595 1.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3088 -88.2527 -78.0146 -2.6149 0.0030 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -580.827642130 Eh
Zero-point correction 0.286691 Eh
Thermal correction to Energy 0.302733 Eh
Thermal correction to Enthalpy 0.303677 Eh
Thermal correction to Gibbs Free Energy 0.239056 Eh
Sum of electronic and zero-point Energies -580.540951 Eh
Sum of electronic and thermal Energies -580.524909 Eh
Sum of electronic and thermal Enthalpies -580.523965 Eh
Sum of electronic and thermal Free Energies -580.588586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3204 -1.5334 0.0552 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2297 -88.0511 -78.2157 -2.8631 -0.3075 -1.4799

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