GENERAL INFO

Title: 000145370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.483804108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 -0.8725 -1.2177 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8709 -73.5925 -73.9011 -0.4810 4.1558 -2.6918

JOB |

Energies

Energy Value Units
SCF Done: -504.483836010 Eh
Zero-point correction 0.266758 Eh
Thermal correction to Energy 0.278558 Eh
Thermal correction to Enthalpy 0.279503 Eh
Thermal correction to Gibbs Free Energy 0.229366 Eh
Sum of electronic and zero-point Energies -504.217078 Eh
Sum of electronic and thermal Energies -504.205278 Eh
Sum of electronic and thermal Enthalpies -504.204333 Eh
Sum of electronic and thermal Free Energies -504.254470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 0.9059 1.2068 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5240 -73.5559 -74.3953 0.2517 -4.1174 -2.4008

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