GENERAL INFO

Title: 000176639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105722
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: -580.818119649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6158 0.0891 1.8000 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6551 -83.4777 -79.3610 -3.7761 -2.5943 -0.6480

JOB |

Energies

Energy Value Units
SCF Done: -580.818073068 Eh
Zero-point correction 0.289065 Eh
Thermal correction to Energy 0.304260 Eh
Thermal correction to Enthalpy 0.305204 Eh
Thermal correction to Gibbs Free Energy 0.245391 Eh
Sum of electronic and zero-point Energies -580.529008 Eh
Sum of electronic and thermal Energies -580.513813 Eh
Sum of electronic and thermal Enthalpies -580.512869 Eh
Sum of electronic and thermal Free Energies -580.572682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5741 0.3528 1.8044 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8550 -83.5733 -79.2331 -4.1207 -2.2004 0.1365

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