GENERAL INFO

Title: 000103660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83557
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: -504.407767489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 -1.0928 -0.1187 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1724 -72.7902 -72.1457 4.3777 0.2061 -1.4294

JOB |

Energies

Energy Value Units
SCF Done: -504.407770549 Eh
Zero-point correction 0.256757 Eh
Thermal correction to Energy 0.272749 Eh
Thermal correction to Enthalpy 0.273694 Eh
Thermal correction to Gibbs Free Energy 0.213254 Eh
Sum of electronic and zero-point Energies -504.151013 Eh
Sum of electronic and thermal Energies -504.135021 Eh
Sum of electronic and thermal Enthalpies -504.134077 Eh
Sum of electronic and thermal Free Energies -504.194516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5069 1.0608 0.0855 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5837 -72.5890 -72.0526 -4.2292 -0.1493 -1.4345

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