GENERAL INFO

Title: 000085800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54015
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: -504.449217956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 -1.6505 0.5819 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0580 -70.4426 -72.1472 -4.3477 2.4807 -2.2370

JOB |

Energies

Energy Value Units
SCF Done: -504.449111208 Eh
Zero-point correction 0.262306 Eh
Thermal correction to Energy 0.275667 Eh
Thermal correction to Enthalpy 0.276611 Eh
Thermal correction to Gibbs Free Energy 0.223749 Eh
Sum of electronic and zero-point Energies -504.186806 Eh
Sum of electronic and thermal Energies -504.173444 Eh
Sum of electronic and thermal Enthalpies -504.172500 Eh
Sum of electronic and thermal Free Energies -504.225362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -1.7161 -0.3693 1.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8890 -70.0180 -72.7396 4.6523 1.9296 1.8809

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