GENERAL INFO

Title: 000095173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61212
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: -580.854039682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2316 -0.9746 1.0785 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2778 -82.3766 -82.9760 -4.8629 5.8240 2.8319

JOB |

Energies

Energy Value Units
SCF Done: -580.854057358 Eh
Zero-point correction 0.290476 Eh
Thermal correction to Energy 0.305039 Eh
Thermal correction to Enthalpy 0.305983 Eh
Thermal correction to Gibbs Free Energy 0.248709 Eh
Sum of electronic and zero-point Energies -580.563582 Eh
Sum of electronic and thermal Energies -580.549019 Eh
Sum of electronic and thermal Enthalpies -580.548075 Eh
Sum of electronic and thermal Free Energies -580.605348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2052 1.0741 -1.0377 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2435 -82.8856 -82.7023 5.2637 -5.5701 2.9810

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