GENERAL INFO

Title: 000090791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.657986399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8712 0.6185 -1.6074 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7878 -76.5438 -84.1351 3.4981 -6.7693 2.4228

JOB |

Energies

Energy Value Units
SCF Done: -579.658047185 Eh
Zero-point correction 0.265748 Eh
Thermal correction to Energy 0.280782 Eh
Thermal correction to Enthalpy 0.281726 Eh
Thermal correction to Gibbs Free Energy 0.222265 Eh
Sum of electronic and zero-point Energies -579.392299 Eh
Sum of electronic and thermal Energies -579.377265 Eh
Sum of electronic and thermal Enthalpies -579.376321 Eh
Sum of electronic and thermal Free Energies -579.435782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8557 -0.6118 -1.6182 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5499 -76.8495 -84.0637 3.2111 6.8664 -2.5819

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