GENERAL INFO

Title: 000093698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64962
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: -504.494785056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2011 0.9393 -0.0903 2.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1435 -74.2856 -72.9506 6.3667 -0.2546 0.8956

JOB |

Energies

Energy Value Units
SCF Done: -504.494824690 Eh
Zero-point correction 0.269118 Eh
Thermal correction to Energy 0.279622 Eh
Thermal correction to Enthalpy 0.280566 Eh
Thermal correction to Gibbs Free Energy 0.233372 Eh
Sum of electronic and zero-point Energies -504.225707 Eh
Sum of electronic and thermal Energies -504.215203 Eh
Sum of electronic and thermal Enthalpies -504.214258 Eh
Sum of electronic and thermal Free Energies -504.261453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 0.9010 0.0450 2.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2843 -74.0190 -72.9248 -6.0881 0.0223 -0.7701

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